./iterations/neb0_image01_iter17_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.18 16:52:37
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.664 0.665 0.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79
19 2.80
2 0.414 0.915 0.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79
19 2.80
3 0.414 0.665 0.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.79 26 2.79
19 2.80
4 0.164 0.915 0.000- 8 2.77 6 2.77 12 2.77 2 2.77 3 2.77 9 2.77 32 2.79 23 2.80
26 2.80
5 0.914 0.415 0.000- 8 2.77 7 2.77 6 2.77 16 2.77 1 2.77 10 2.77 18 2.79 24 2.80
20 2.80
6 0.914 0.165 0.000- 13 2.77 9 2.77 7 2.77 5 2.77 4 2.77 8 2.77 29 2.79 32 2.79
24 2.81
7 0.664 0.415 0.000- 6 2.77 14 2.77 5 2.77 13 2.77 3 2.77 1 2.77 18 2.80 29 2.80
25 2.80
8 0.164 0.165 0.000- 5 2.77 4 2.77 16 2.77 6 2.77 15 2.77 2 2.77 23 2.79 24 2.80
22 2.80
9 0.914 0.915 0.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.79 30 2.79
28 2.80
10 0.914 0.665 0.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.79 28 2.79
20 2.80
11 0.664 0.915 0.000- 10 2.77 15 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.164 0.665 0.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.80
13 0.665 0.165 0.000- 9 2.77 6 2.77 11 2.77 7 2.77 15 2.77 14 2.77 30 2.79 29 2.80
31 2.80
14 0.414 0.415 0.000- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79
27 2.80
15 0.414 0.165 0.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79
22 2.80
16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.77 27 2.80 20 2.80
22 2.80
17 0.748 0.748 0.079- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.79 1 2.79 11 2.80
18 0.748 0.498 0.079- 36 2.76 41 2.76 44 2.76 17 2.77 24 2.77 19 2.77 29 2.77 25 2.77
20 2.77 5 2.79 1 2.79 7 2.80
19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 25 2.77 21 2.77 26 2.77 17 2.77 18 2.77
23 2.77 3 2.80 1 2.80 2 2.80
20 0.998 0.498 0.079- 36 2.76 34 2.76 22 2.76 24 2.77 27 2.77 28 2.77 17 2.77 18 2.77
35 2.78 16 2.80 5 2.80 10 2.80
21 0.498 0.998 0.079- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.79 2 2.79 11 2.80
22 0.248 0.249 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.77 31 2.77 35 2.77 23 2.77
21 2.77 16 2.80 8 2.80 15 2.80
23 0.248 0.998 0.079- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 32 2.77 26 2.77
22 2.77 8 2.79 2 2.79 4 2.80
24 0.998 0.249 0.079- 44 2.75 46 2.76 22 2.76 20 2.77 23 2.77 18 2.77 29 2.78 32 2.78
35 2.78 8 2.80 5 2.80 6 2.81
25 0.498 0.499 0.079- 43 2.76 41 2.76 42 2.76 26 2.77 19 2.77 31 2.77 18 2.77 27 2.77
29 2.77 14 2.79 3 2.79 7 2.80
26 0.248 0.748 0.079- 47 2.76 45 2.76 43 2.76 25 2.77 19 2.77 28 2.77 32 2.77 23 2.77
27 2.77 12 2.79 3 2.79 4 2.80
27 0.248 0.498 0.079- 43 2.76 34 2.76 20 2.77 22 2.77 28 2.77 33 2.77 31 2.77 25 2.77
26 2.77 16 2.80 14 2.80 12 2.80
28 0.998 0.748 0.079- 40 2.76 47 2.76 27 2.77 20 2.77 34 2.77 26 2.77 17 2.77 30 2.78
32 2.78 12 2.79 10 2.79 9 2.80
29 0.748 0.248 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78
31 2.78 6 2.79 13 2.80 7 2.80
30 0.748 0.998 0.079- 37 2.76 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78
28 2.78 9 2.79 13 2.79 11 2.80
31 0.497 0.249 0.079- 42 2.76 37 2.76 22 2.77 27 2.77 33 2.77 21 2.77 25 2.77 30 2.78
29 2.78 15 2.79 14 2.79 13 2.80
32 0.998 0.998 0.079- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 26 2.77 23 2.77 28 2.78
24 2.78 9 2.79 4 2.79 6 2.79
33 0.331 0.331 0.157- 35 2.75 22 2.76 34 2.76 27 2.77 31 2.77 49 2.77 39 2.77 43 2.78
37 2.78 42 2.78 50 2.80 51 2.82
34 0.082 0.581 0.157- 35 2.76 27 2.76 20 2.76 33 2.76 28 2.77 43 2.77 47 2.77 40 2.77
36 2.77 53 2.79 55 2.79 51 2.83
35 0.082 0.332 0.157- 33 2.75 34 2.76 22 2.77 39 2.77 36 2.77 20 2.78 24 2.78 46 2.78
44 2.78 58 2.79 57 2.79 51 2.80
36 0.831 0.581 0.156- 20 2.76 18 2.76 17 2.76 41 2.77 38 2.77 44 2.77 35 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.80
37 0.582 0.081 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.81 52 2.81
38 0.582 0.831 0.156- 19 2.76 17 2.76 21 2.76 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78
41 2.78 61 2.80 56 2.80 64 2.81
39 0.332 0.081 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 35 2.77 33 2.77 46 2.77
37 2.78 50 2.79 57 2.79 61 2.81
40 0.832 0.831 0.156- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77
36 2.78 55 2.79 56 2.80 54 2.80
41 0.582 0.581 0.157- 25 2.76 18 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.80 60 2.81 62 2.81
42 0.582 0.331 0.156- 29 2.75 31 2.76 25 2.76 49 2.77 37 2.77 48 2.77 41 2.77 44 2.77
43 2.78 33 2.78 60 2.81 52 2.82
43 0.332 0.581 0.157- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.78 33 2.78
42 2.78 49 2.78 53 2.78 62 2.81
44 0.832 0.331 0.156- 24 2.75 29 2.76 18 2.76 46 2.77 48 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.80 59 2.81
45 0.331 0.831 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 38 2.78
41 2.78 63 2.79 61 2.80 62 2.82
46 0.081 0.081 0.156- 24 2.76 32 2.76 23 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.081 0.832 0.156- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 34 2.77
43 2.78 53 2.78 54 2.80 63 2.80
48 0.831 0.081 0.157- 32 2.76 30 2.76 42 2.77 29 2.77 47 2.77 37 2.77 46 2.77 44 2.77
40 2.77 59 2.80 54 2.80 52 2.80
49 0.417 0.413 0.234- 66 2.71 60 2.76 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.79
51 2.80 53 2.80
50 0.417 0.162 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 37 2.79 49 2.79 39 2.79 51 2.80
33 2.80
51 0.165 0.414 0.237- 58 2.79 55 2.79 57 2.79 50 2.80 49 2.80 53 2.80 35 2.80 33 2.82
34 2.83
52 0.666 0.163 0.236- 49 2.76 54 2.76 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.165 0.666 0.235- 63 2.74 54 2.76 62 2.76 47 2.78 43 2.78 34 2.79 51 2.80 55 2.80
49 2.80
54 0.915 0.914 0.236- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 47 2.80
40 2.80
55 0.913 0.665 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 36 2.79 51 2.79 40 2.79 34 2.79
53 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.75 54 2.77 52 2.77 61 2.77 64 2.77 38 2.80 40 2.80
37 2.81
57 0.165 0.162 0.235- 63 2.75 61 2.77 59 2.77 50 2.78 35 2.79 46 2.79 58 2.79 51 2.79
39 2.79
58 0.914 0.414 0.236- 60 2.75 64 2.76 59 2.77 55 2.79 35 2.79 51 2.79 44 2.79 57 2.79
36 2.80
59 0.915 0.164 0.236- 58 2.77 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.666 0.414 0.236- 58 2.75 49 2.76 64 2.77 59 2.77 62 2.77 52 2.77 44 2.80 41 2.81
42 2.81
61 0.416 0.913 0.236- 62 2.76 64 2.76 50 2.76 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.416 0.664 0.236- 64 2.76 61 2.76 66 2.76 53 2.76 49 2.77 60 2.77 63 2.77 41 2.81
43 2.81 45 2.82
63 0.165 0.914 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.79 47 2.80
46 2.81
64 0.665 0.664 0.236- 55 2.76 62 2.76 61 2.76 58 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.501 0.366 0.326- 69 1.00 66 1.60 67 2.39
66 0.416 0.530 0.316- 69 0.96 65 1.60 67 2.31 49 2.71 62 2.76
67 0.255 0.457 0.323- 70 0.98 68 1.55 66 2.31 65 2.39
68 0.096 0.562 0.321- 70 0.97 67 1.55
69 0.409 0.453 0.329- 66 0.96 65 1.00
70 0.165 0.465 0.315- 68 0.97 67 0.98
71 0.558 0.446 0.397-
72 0.299 0.574 0.411-
73 0.436 0.445 0.406-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
position of ions in fractional coordinates (direct lattice)
0.664290490 0.665219070 0.000156950
0.414407400 0.915076020 0.000129280
0.414397510 0.665195640 0.000175780
0.164356200 0.915203310 0.000070130
0.914375780 0.415074600 0.000192610
0.914328090 0.165131170 0.000085820
0.664404880 0.415107850 0.000086650
0.164304390 0.165172780 0.000179770
0.914294900 0.915275270 0.000128660
0.914284650 0.665243150 0.000175970
0.664358100 0.915157710 0.000102180
0.164355670 0.665216220 0.000194560
0.664500100 0.165067330 0.000102240
0.414447090 0.415123850 0.000195190
0.414444810 0.165086160 0.000185410
0.164363350 0.415137290 0.000132640
0.747794890 0.748247490 0.078997380
0.747847760 0.498427310 0.078956080
0.497770740 0.748372670 0.079107830
0.998175290 0.498207880 0.079239560
0.497637270 0.998384070 0.078984700
0.247525930 0.248798070 0.079216940
0.247833160 0.998496910 0.078922710
0.998189480 0.248805410 0.079215930
0.497657790 0.498517320 0.078986510
0.247800660 0.748397400 0.079012150
0.247559900 0.498272010 0.079183050
0.997993060 0.747942940 0.079023170
0.747920970 0.248325850 0.078976740
0.747755340 0.998488540 0.078987870
0.497226070 0.248635400 0.079048680
0.997786960 0.998458680 0.078949950
0.330646610 0.331458130 0.156880210
0.081623290 0.581083910 0.156846420
0.082419280 0.331921180 0.157498850
0.831320080 0.581113120 0.156496770
0.581659830 0.081408490 0.156393470
0.581591800 0.831214710 0.156456870
0.331550000 0.080904680 0.156471200
0.831560490 0.831408550 0.156297260
0.581552790 0.580864740 0.156570680
0.581931870 0.330771840 0.156226020
0.331518890 0.581429320 0.156509250
0.831735570 0.330979580 0.156376770
0.331280600 0.831218320 0.156482280
0.081181870 0.081392130 0.156333810
0.081033550 0.831533800 0.156297070
0.831454210 0.081292480 0.156599320
0.417409760 0.413269790 0.234356260
0.416654230 0.161935940 0.235375790
0.164745160 0.414284630 0.237124690
0.665717770 0.163495920 0.235958530
0.165212760 0.666320270 0.235028750
0.914906300 0.914232460 0.235596650
0.913098670 0.665390830 0.235144610
0.665295370 0.913723670 0.235546890
0.165490480 0.162033590 0.235460330
0.913635180 0.413882400 0.235513750
0.915169860 0.163710060 0.235635790
0.665738360 0.413741520 0.235801080
0.415538780 0.913171550 0.235581560
0.415746150 0.663888260 0.236204660
0.165389360 0.913756960 0.235521980
0.664850220 0.663854210 0.235663540
0.500674390 0.366020810 0.326254500
0.415626290 0.529836730 0.316413690
0.254619680 0.456722250 0.323121850
0.095855850 0.562162890 0.321344150
0.408901610 0.453215090 0.328803500
0.164778420 0.465202900 0.315451500
0.557616150 0.445830690 0.396604240
0.299448210 0.574123840 0.410692950
0.435595720 0.445251800 0.405740790
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716665 0.034716665 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66429049 0.66521907 0.00015695
0.41440740 0.91507602 0.00012928
0.41439751 0.66519564 0.00017578
0.16435620 0.91520331 0.00007013
0.91437578 0.41507460 0.00019261
0.91432809 0.16513117 0.00008582
0.66440488 0.41510785 0.00008665
0.16430439 0.16517278 0.00017977
0.91429490 0.91527527 0.00012866
0.91428465 0.66524315 0.00017597
0.66435810 0.91515771 0.00010218
0.16435567 0.66521622 0.00019456
0.66450010 0.16506733 0.00010224
0.41444709 0.41512385 0.00019519
0.41444481 0.16508616 0.00018541
0.16436335 0.41513729 0.00013264
0.74779489 0.74824749 0.07899738
0.74784776 0.49842731 0.07895608
0.49777074 0.74837267 0.07910783
0.99817529 0.49820788 0.07923956
0.49763727 0.99838407 0.07898470
0.24752593 0.24879807 0.07921694
0.24783316 0.99849691 0.07892271
0.99818948 0.24880541 0.07921593
0.49765779 0.49851732 0.07898651
0.24780066 0.74839740 0.07901215
0.24755990 0.49827201 0.07918305
0.99799306 0.74794294 0.07902317
0.74792097 0.24832585 0.07897674
0.74775534 0.99848854 0.07898787
0.49722607 0.24863540 0.07904868
0.99778696 0.99845868 0.07894995
0.33064661 0.33145813 0.15688021
0.08162329 0.58108391 0.15684642
0.08241928 0.33192118 0.15749885
0.83132008 0.58111312 0.15649677
0.58165983 0.08140849 0.15639347
0.58159180 0.83121471 0.15645687
0.33155000 0.08090468 0.15647120
0.83156049 0.83140855 0.15629726
0.58155279 0.58086474 0.15657068
0.58193187 0.33077184 0.15622602
0.33151889 0.58142932 0.15650925
0.83173557 0.33097958 0.15637677
0.33128060 0.83121832 0.15648228
0.08118187 0.08139213 0.15633381
0.08103355 0.83153380 0.15629707
0.83145421 0.08129248 0.15659932
0.41740976 0.41326979 0.23435626
0.41665423 0.16193594 0.23537579
0.16474516 0.41428463 0.23712469
0.66571777 0.16349592 0.23595853
0.16521276 0.66632027 0.23502875
0.91490630 0.91423246 0.23559665
0.91309867 0.66539083 0.23514461
0.66529537 0.91372367 0.23554689
0.16549048 0.16203359 0.23546033
0.91363518 0.41388240 0.23551375
0.91516986 0.16371006 0.23563579
0.66573836 0.41374152 0.23580108
0.41553878 0.91317155 0.23558156
0.41574615 0.66388826 0.23620466
0.16538936 0.91375696 0.23552198
0.66485022 0.66385421 0.23566354
0.50067439 0.36602081 0.32625450
0.41562629 0.52983673 0.31641369
0.25461968 0.45672225 0.32312185
0.09585585 0.56216289 0.32134415
0.40890161 0.45321509 0.32880350
0.16477842 0.46520290 0.31545150
0.55761615 0.44583069 0.39660424
0.29944821 0.57412384 0.41069295
0.43559572 0.44525180 0.40574079
position of ions in cartesian coordinates (Angst):
11.05253045 6.38712538 0.00455978
9.66717114 8.78613608 0.00375590
8.28186218 6.38690042 0.00510683
6.89558421 8.78735826 0.00203745
12.43853767 3.98535405 0.00559578
11.05246011 1.58551301 0.00249328
9.66731971 3.98567330 0.00251739
2.73725328 1.58591253 0.00522275
15.21047822 8.78804919 0.00373788
13.82432410 6.38735659 0.00511235
12.43880231 8.78692043 0.00296858
5.50978747 6.38709802 0.00565244
8.28228836 1.58490004 0.00297032
6.89615147 3.98582692 0.00567074
5.51005484 1.58508084 0.00538661
4.12357265 3.98595597 0.00385351
12.43859922 7.18432581 2.29506433
11.05431978 4.78566816 2.29386447
9.66730049 7.18552773 2.29827317
13.82845959 4.78356129 2.30210024
11.05174634 9.58602139 2.29469595
4.12349473 2.38884382 2.30144308
8.28281877 9.58710483 2.29289499
12.44606686 2.38891430 2.30141373
8.28098766 4.78653239 2.29474853
6.89604439 7.18576518 2.29549343
5.50681759 4.78417704 2.30045849
15.21083296 7.18140166 2.29581359
9.66870659 2.38430979 2.29446469
13.82535941 9.58702446 2.29478804
6.89099337 2.38728194 2.29655472
16.59726936 9.58673776 2.29368637
5.50326725 3.18250743 4.55774830
4.12615865 5.57929855 4.55676662
2.75376265 3.18695342 4.57572128
12.43813365 5.57957901 4.54660844
6.90008803 0.78164661 4.54360733
11.05584685 7.98093863 4.54544925
4.12435260 0.77680926 4.54586557
13.82829917 7.98279979 4.54081219
9.66761189 5.57719418 4.54875570
8.28543730 3.17591799 4.53874250
6.89864085 5.58261501 4.54697101
11.05613745 3.17791262 4.54312215
8.28069171 7.98097329 4.54618747
1.35124842 0.78148953 4.54187406
5.50797663 7.98400238 4.54080667
9.66889016 0.78053274 4.54958776
6.91872041 3.96802510 6.80861432
5.51708737 1.55483389 6.83823413
4.12307906 3.97776912 6.88904389
8.28707751 1.56981209 6.85516413
5.52541019 6.39769859 6.82815178
15.21147598 8.77803661 6.84465064
13.81199391 6.38877454 6.83151779
12.44124420 8.77315144 6.84320499
2.73300140 1.55577148 6.84069022
12.42371781 3.97390709 6.84224220
11.05391487 1.57186817 6.84578775
9.67452969 3.97255443 6.85058983
9.66915731 8.76785024 6.84421224
8.28956702 6.37434756 6.86231480
6.89902098 8.77347108 6.84248130
11.05117009 6.37402063 6.84659396
7.57994466 3.51436228 9.47847974
7.54513023 5.08724686 9.19258048
5.35475966 4.38523549 9.38746870
4.17906589 5.39762768 9.33582223
7.04582617 4.35156136 9.55253433
4.40571068 4.46666276 9.16462654
8.65367430 4.28065978 11.52230928
6.50257888 5.51247118 11.93162027
7.29763699 4.27510154 11.78774808
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4702 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4227596E+04 (-0.2538851E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14421.210909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010527 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64169857
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401946.69033649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22209580
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00293574
eigenvalues EBANDS = 2462.27703409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.59630089 eV
energy without entropy = 4227.59923663 energy(sigma->0) = 4227.59727947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4331004E+04 (-0.3934885E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14421.210909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010527 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64169857
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401946.69033649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22209580
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00201205
eigenvalues EBANDS = -1868.72773130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.40754082 eV
energy without entropy = -103.40552877 energy(sigma->0) = -103.40687014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3229731E+03 (-0.3020792E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14421.210909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010527 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64169857
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401946.69033649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22209580
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01434528
eigenvalues EBANDS = -2191.71722291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.38067509 eV
energy without entropy = -426.39502038 energy(sigma->0) = -426.38545685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.8548203E+01 (-0.8441209E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14421.210909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010527 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64169857
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401946.69033649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22209580
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01479309
eigenvalues EBANDS = -2200.26587385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.92887822 eV
energy without entropy = -434.94367131 energy(sigma->0) = -434.93380925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11288
total energy-change (2. order) :-0.2822694E+00 (-0.2815528E+00)
number of electron 674.0000007 magnetization 69.8795130
augmentation part 188.3877204 magnetization 53.6147498
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14421.210909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10119E+02 rms(broyden)= 0.10119E+02
rms(prec ) = 0.10193E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64169857
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401946.69033649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22209580
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01487430
eigenvalues EBANDS = -2200.54822447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.21114764 eV
energy without entropy = -435.22602193 energy(sigma->0) = -435.21610574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9716
total energy-change (2. order) : 0.4730360E+02 (-0.1091460E+02)
number of electron 674.0000008 magnetization 67.0057058
augmentation part 199.5139272 magnetization 50.7485958
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.774256 electrons x Angstroem
Tr[quadrupol] -14408.599803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017538 eV
added-field ion interaction 36.850849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72416E+01 rms(broyden)= 0.72410E+01
rms(prec ) = 0.77255E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9274
0.9274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.48553661
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401097.58287747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.18860713
PAW double counting = 52206.68961426 -50498.75360447
entropy T*S EENTRO = 0.01883815
eigenvalues EBANDS = -2954.25048069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.90754555 eV
energy without entropy = -387.92638370 energy(sigma->0) = -387.91382494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11291
total energy-change (2. order) :-0.3950013E+03 (-0.4240341E+02)
number of electron 674.0000007 magnetization 65.4143543
augmentation part 182.0817185 magnetization 46.7533835
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.388673 electrons x Angstroem
Tr[quadrupol] -14421.656986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.194056 eV
added-field ion interaction -246.885743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14801E+02 rms(broyden)= 0.14800E+02
rms(prec ) = 0.19632E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6233
1.0924 0.1541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1105.57242688
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401987.55267004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.99341617
PAW double counting = 56363.93942835 -54690.31834419
entropy T*S EENTRO = 0.01658524
eigenvalues EBANDS = -2132.85647875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -782.90881538 eV
energy without entropy = -782.92540062 energy(sigma->0) = -782.91434379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10051
total energy-change (2. order) : 0.2850205E+03 (-0.1123183E+02)
number of electron 674.0000008 magnetization 62.6544109
augmentation part 195.9898373 magnetization 50.1596573
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 2.270842 electrons x Angstroem
Tr[quadrupol] -14425.058782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.150861 eV
added-field ion interaction 80.979728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91325E+01 rms(broyden)= 0.91322E+01
rms(prec ) = 0.10352E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6405
1.4241 0.3329 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1434.48109270
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401713.66463800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.95971251
PAW double counting = 58425.93758337 -56777.13923269
entropy T*S EENTRO = -0.02204043
eigenvalues EBANDS = -2425.73758840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.88828999 eV
energy without entropy = -497.86624955 energy(sigma->0) = -497.88094318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10188
total energy-change (2. order) : 0.8316152E+02 (-0.7059164E+01)
number of electron 674.0000008 magnetization 60.1835985
augmentation part 200.3997044 magnetization 49.2381579
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.467948 electrons x Angstroem
Tr[quadrupol] -14402.875935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006406 eV
added-field ion interaction -19.479685 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56428E+01 rms(broyden)= 0.56425E+01
rms(prec ) = 0.75002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7134
1.7095 0.6420 0.3783 0.1239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.16613380
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401089.03829362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.58873697
PAW double counting = 61172.30600181 -59552.41337685
entropy T*S EENTRO = -0.01755179
eigenvalues EBANDS = -2842.61523799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72676672 eV
energy without entropy = -414.70921493 energy(sigma->0) = -414.72091612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10267
total energy-change (2. order) : 0.3479189E+02 (-0.3938030E+01)
number of electron 674.0000008 magnetization 58.2761529
augmentation part 200.1716795 magnetization 42.9968846
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.911975 electrons x Angstroem
Tr[quadrupol] -14427.337919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.106947 eV
added-field ion interaction -56.773090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34999E+01 rms(broyden)= 0.34995E+01
rms(prec ) = 0.47887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7081
1.8824 0.5732 0.5732 0.3850 0.1267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.77218870
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401651.65492214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.99619213
PAW double counting = 61563.02141960 -59936.21962290
entropy T*S EENTRO = 0.01485158
eigenvalues EBANDS = -2217.16180635
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.93487842 eV
energy without entropy = -379.94973000 energy(sigma->0) = -379.93982895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10364
total energy-change (2. order) :-0.1180667E+02 (-0.2228733E+01)
number of electron 674.0000008 magnetization 56.6517179
augmentation part 200.2741640 magnetization 41.0842037
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.025839 electrons x Angstroem
Tr[quadrupol] -14434.806458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 0.921445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46647E+01 rms(broyden)= 0.46641E+01
rms(prec ) = 0.61186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6811
2.1524 0.7076 0.4354 0.4354 0.1281 0.2279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.57365133
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401775.88484238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.35945637
PAW double counting = 62161.29172115 -60537.89321693
entropy T*S EENTRO = -0.01883937
eigenvalues EBANDS = -2158.46630453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.74155341 eV
energy without entropy = -391.72271404 energy(sigma->0) = -391.73527362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9914
total energy-change (2. order) : 0.1623806E+02 (-0.6431142E+00)
number of electron 674.0000008 magnetization 55.9076573
augmentation part 200.5577559 magnetization 40.3879337
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.234392 electrons x Angstroem
Tr[quadrupol] -14428.905298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001607 eV
added-field ion interaction 9.757248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28295E+01 rms(broyden)= 0.28294E+01
rms(prec ) = 0.35276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6482
1.9926 0.6664 0.6664 0.4138 0.4138 0.1276 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.40786661
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401658.96066513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42558989
PAW double counting = 62891.12925745 -61275.82927146
entropy T*S EENTRO = -0.00490827
eigenvalues EBANDS = -2258.96817952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.50348949 eV
energy without entropy = -375.49858122 energy(sigma->0) = -375.50185340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10194
total energy-change (2. order) : 0.1608326E+01 (-0.3392618E+00)
number of electron 674.0000008 magnetization 54.9524435
augmentation part 201.0753464 magnetization 38.4129296
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.369192 electrons x Angstroem
Tr[quadrupol] -14423.168960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003988 eV
added-field ion interaction 10.962575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21610E+01 rms(broyden)= 0.21610E+01
rms(prec ) = 0.27836E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6234
2.0605 0.6177 0.6177 0.5794 0.3703 0.3703 0.1277 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.61081281
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401526.92276556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.77426065
PAW double counting = 62489.47206463 -60870.39787047
entropy T*S EENTRO = -0.00099663
eigenvalues EBANDS = -2393.72748974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.89516336 eV
energy without entropy = -373.89416673 energy(sigma->0) = -373.89483115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10285
total energy-change (2. order) :-0.9463109E+00 (-0.1701823E+00)
number of electron 674.0000008 magnetization 53.4436641
augmentation part 201.0385936 magnetization 37.8917025
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.377340 electrons x Angstroem
Tr[quadrupol] -14419.319382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004166 eV
added-field ion interaction 14.582052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12966E+01 rms(broyden)= 0.12966E+01
rms(prec ) = 0.13683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6338
2.1268 0.7752 0.7752 0.6012 0.3860 0.3860 0.1277 0.2944 0.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.23011184
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401449.81226661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.57807537
PAW double counting = 62652.41838491 -61034.68623035
entropy T*S EENTRO = -0.01448502
eigenvalues EBANDS = -2470.85188535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.84147427 eV
energy without entropy = -374.82698925 energy(sigma->0) = -374.83664593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10426
total energy-change (2. order) :-0.5056410E+01 (-0.1241242E+00)
number of electron 674.0000008 magnetization 51.1996981
augmentation part 201.0578164 magnetization 35.5690294
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.387969 electrons x Angstroem
Tr[quadrupol] -14415.772792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004403 eV
added-field ion interaction 11.520130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15745E+01 rms(broyden)= 0.15744E+01
rms(prec ) = 0.19262E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6450
2.0326 0.8767 0.8767 0.6531 0.6531 0.3812 0.3812 0.1277 0.2338 0.2338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.16795217
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401401.17216771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.21408315
PAW double counting = 62847.12570951 -61230.81026952
entropy T*S EENTRO = -0.01508012
eigenvalues EBANDS = -2516.70493273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.89788431 eV
energy without entropy = -379.88280419 energy(sigma->0) = -379.89285760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10654
total energy-change (2. order) :-0.3600801E+01 (-0.1445802E+00)
number of electron 674.0000008 magnetization 49.0830543
augmentation part 200.6079697 magnetization 33.6933573
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.319660 electrons x Angstroem
Tr[quadrupol] -14417.541148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002989 eV
added-field ion interaction 8.538043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13842E+01 rms(broyden)= 0.13842E+01
rms(prec ) = 0.16984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6625
1.7239 1.3609 1.0695 0.6971 0.6971 0.3641 0.3641 0.4214 0.1277 0.2582
0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.18727888
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401466.07765622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.40390104
PAW double counting = 62767.13388606 -61147.97057232
entropy T*S EENTRO = -0.01561506
eigenvalues EBANDS = -2453.45672893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49868561 eV
energy without entropy = -383.48307055 energy(sigma->0) = -383.49348059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10717
total energy-change (2. order) :-0.3530282E+01 (-0.1285890E+00)
number of electron 674.0000008 magnetization 46.2723754
augmentation part 200.2751183 magnetization 30.7612181
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.231919 electrons x Angstroem
Tr[quadrupol] -14419.398332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001574 eV
added-field ion interaction 6.194507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99130E+00 rms(broyden)= 0.99127E+00
rms(prec ) = 0.11838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6930
1.8711 1.8711 1.0033 0.6786 0.6786 0.6675 0.3644 0.3644 0.1277 0.2637
0.2330 0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.84515925
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401521.88512404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72777999
PAW double counting = 62673.48752482 -61052.11590021
entropy T*S EENTRO = -0.00351957
eigenvalues EBANDS = -2398.38170916
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.02896798 eV
energy without entropy = -387.02544841 energy(sigma->0) = -387.02779479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10805
total energy-change (2. order) :-0.3866643E+01 (-0.1078569E+00)
number of electron 674.0000008 magnetization 44.2300563
augmentation part 200.1829032 magnetization 29.4716425
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.255248 electrons x Angstroem
Tr[quadrupol] -14420.032599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001906 eV
added-field ion interaction 6.056060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71373E+00 rms(broyden)= 0.71371E+00
rms(prec ) = 0.82715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6953
1.9934 1.9934 1.0449 0.6653 0.6653 0.6869 0.3768 0.3768 0.4145 0.1277
0.2512 0.2512 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.70637906
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401540.64425266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.91780320
PAW double counting = 62699.48633848 -61078.17376309
entropy T*S EENTRO = -0.00429871
eigenvalues EBANDS = -2380.48063820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.89561098 eV
energy without entropy = -390.89131227 energy(sigma->0) = -390.89417807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10652
total energy-change (2. order) :-0.3135131E+01 (-0.6613929E-01)
number of electron 674.0000008 magnetization 40.7078713
augmentation part 200.2876056 magnetization 26.7123353
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.337029 electrons x Angstroem
Tr[quadrupol] -14419.404836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003323 eV
added-field ion interaction 16.040944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66480E+00 rms(broyden)= 0.66480E+00
rms(prec ) = 0.77860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7322
2.2908 2.0599 0.9861 0.9861 0.7139 0.7139 0.5969 0.3721 0.3721 0.1277
0.3479 0.2557 0.2341 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.68984641
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401515.44112089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.58447400
PAW double counting = 62685.12504631 -61064.21238032
entropy T*S EENTRO = -0.01125519
eigenvalues EBANDS = -2416.06217309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.03074182 eV
energy without entropy = -394.01948663 energy(sigma->0) = -394.02699009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11826
total energy-change (2. order) :-0.4275883E+01 (-0.1603471E+00)
number of electron 674.0000008 magnetization 38.6844544
augmentation part 200.4857514 magnetization 26.2838239
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.485694 electrons x Angstroem
Tr[quadrupol] -14417.754871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006901 eV
added-field ion interaction 24.565835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77218E+00 rms(broyden)= 0.77217E+00
rms(prec ) = 0.90411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7298
2.4273 2.0098 1.0925 1.0925 0.7244 0.7244 0.5196 0.5196 0.3669 0.3669
0.1277 0.2966 0.2431 0.2431 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.21115918
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401461.68062302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.77236823
PAW double counting = 62598.66317615 -60977.90523424
entropy T*S EENTRO = -0.01634554
eigenvalues EBANDS = -2479.64794665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.30662494 eV
energy without entropy = -398.29027940 energy(sigma->0) = -398.30117642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11012
total energy-change (2. order) :-0.1744803E+01 (-0.5760108E-01)
number of electron 674.0000008 magnetization 36.3992256
augmentation part 200.4949320 magnetization 24.8130659
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.542738 electrons x Angstroem
Tr[quadrupol] -14417.310616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008618 eV
added-field ion interaction 29.070366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79027E+00 rms(broyden)= 0.79027E+00
rms(prec ) = 0.93338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7405
2.5080 2.0966 1.2255 1.2255 0.6949 0.6949 0.6309 0.6309 0.3679 0.3679
0.1277 0.3440 0.2563 0.2563 0.1931 0.2281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.71397343
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401445.24739589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.74785254
PAW double counting = 62553.40066164 -60932.50492250
entropy T*S EENTRO = -0.01737794
eigenvalues EBANDS = -2501.44103980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.05142757 eV
energy without entropy = -400.03404963 energy(sigma->0) = -400.04563493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11311
total energy-change (2. order) :-0.1925160E+01 (-0.5449074E-01)
number of electron 674.0000008 magnetization 31.5737067
augmentation part 200.4505358 magnetization 20.8340763
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.576192 electrons x Angstroem
Tr[quadrupol] -14417.169695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009713 eV
added-field ion interaction 30.862217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77437E+00 rms(broyden)= 0.77437E+00
rms(prec ) = 0.91992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8324
3.5738 2.2628 1.4418 1.4418 0.6863 0.6863 0.7091 0.7091 0.5716 0.3699
0.3699 0.1277 0.3133 0.2539 0.2360 0.1923 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.50473028
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401438.80399302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.43017698
PAW double counting = 62504.49081913 -60883.35038544
entropy T*S EENTRO = -0.01500378
eigenvalues EBANDS = -2510.52975235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.97658725 eV
energy without entropy = -401.96158347 energy(sigma->0) = -401.97158599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12616
total energy-change (2. order) :-0.3388554E+01 (-0.1539204E+00)
number of electron 674.0000008 magnetization 26.0075365
augmentation part 200.2893440 magnetization 17.3051972
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.574612 electrons x Angstroem
Tr[quadrupol] -14417.505923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009659 eV
added-field ion interaction 27.348769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73561E+00 rms(broyden)= 0.73560E+00
rms(prec ) = 0.85419E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8964
4.8702 2.3935 1.5097 1.5097 0.6949 0.6949 0.7301 0.7301 0.6356 0.3692
0.3692 0.1277 0.3460 0.2824 0.2528 0.2373 0.1911 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.99133513
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401442.29466136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.99418143
PAW double counting = 62399.41598310 -60777.75139153
entropy T*S EENTRO = -0.02455165
eigenvalues EBANDS = -2504.99285719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.36514114 eV
energy without entropy = -405.34058949 energy(sigma->0) = -405.35695725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12744
total energy-change (2. order) :-0.3045306E+01 (-0.1419620E+00)
number of electron 674.0000008 magnetization 25.1288828
augmentation part 200.1955784 magnetization 18.9073233
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.496974 electrons x Angstroem
Tr[quadrupol] -14418.531551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007226 eV
added-field ion interaction 22.170753 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64486E+00 rms(broyden)= 0.64485E+00
rms(prec ) = 0.70651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8516
4.8865 2.3991 1.5122 1.5122 0.6951 0.6951 0.7311 0.7311 0.6319 0.3692
0.3692 0.3447 0.1277 0.2804 0.2527 0.2374 0.1908 0.1908 0.0233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.81575299
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401450.12639309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.58047525
PAW double counting = 62254.74259844 -60632.44528108
entropy T*S EENTRO = -0.02844302
eigenvalues EBANDS = -2493.24597781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.41044738 eV
energy without entropy = -408.38200435 energy(sigma->0) = -408.40096637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10566
total energy-change (2. order) :-0.6781894E+00 (-0.5537187E-02)
number of electron 674.0000008 magnetization 25.2834251
augmentation part 200.1722800 magnetization 19.4753085
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.481776 electrons x Angstroem
Tr[quadrupol] -14419.745678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006790 eV
added-field ion interaction 40.179462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61444E+00 rms(broyden)= 0.61444E+00
rms(prec ) = 0.66620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8328
4.8553 2.3870 1.5037 1.5037 0.6953 0.6953 0.7289 0.7289 0.6392 0.3319
0.3691 0.3691 0.3531 0.1277 0.2804 0.2523 0.2397 0.1916 0.2014 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.82489674
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401453.04801292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.96496338
PAW double counting = 62233.00727635 -60610.60932946
entropy T*S EENTRO = -0.02806121
eigenvalues EBANDS = -2508.49719064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.08863681 eV
energy without entropy = -409.06057560 energy(sigma->0) = -409.07928308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11092
total energy-change (2. order) :-0.8098663E-02 (-0.1098630E-02)
number of electron 674.0000008 magnetization 25.5011908
augmentation part 200.1745930 magnetization 19.6110463
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.502520 electrons x Angstroem
Tr[quadrupol] -14420.303754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007388 eV
added-field ion interaction 50.905450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60393E+00 rms(broyden)= 0.60393E+00
rms(prec ) = 0.65102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8319
4.7945 2.3649 1.4846 1.4846 0.9328 0.6963 0.6963 0.7362 0.7362 0.6350
0.3688 0.3688 0.1277 0.3452 0.2950 0.2950 0.2520 0.2376 0.2376 0.1908
0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.55028774
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401452.27067700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.94125388
PAW double counting = 62235.34218932 -60612.95283749
entropy T*S EENTRO = -0.02876366
eigenvalues EBANDS = -2519.97500922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.09673548 eV
energy without entropy = -409.06797182 energy(sigma->0) = -409.08714759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10290
total energy-change (2. order) : 0.1300144E-01 (-0.2281926E-03)
number of electron 674.0000008 magnetization 26.6084794
augmentation part 200.1792354 magnetization 20.6110429
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.484952 electrons x Angstroem
Tr[quadrupol] -14419.379443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006880 eV
added-field ion interaction 34.656704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62232E+00 rms(broyden)= 0.62232E+00
rms(prec ) = 0.68001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8538
4.8260 2.3634 1.7496 1.4785 1.4785 0.6998 0.6998 0.7366 0.7366 0.6009
0.4417 0.4417 0.3705 0.3705 0.1277 0.3293 0.2790 0.2518 0.2373 0.1914
0.1914 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.30204932
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401450.71882383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.95429394
PAW double counting = 62238.07629251 -60615.69466405
entropy T*S EENTRO = -0.02843290
eigenvalues EBANDS = -2505.27126997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.08373403 eV
energy without entropy = -409.05530113 energy(sigma->0) = -409.07425640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11945
total energy-change (2. order) : 0.3726898E+00 (-0.1540603E-02)
number of electron 674.0000008 magnetization 30.7924654
augmentation part 200.1965889 magnetization 24.1846480
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.539879 electrons x Angstroem
Tr[quadrupol] -14418.579348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008527 eV
added-field ion interaction 30.528020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59144E+00 rms(broyden)= 0.59144E+00
rms(prec ) = 0.63234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9326
4.7718 3.8397 2.3438 1.4575 1.4575 0.7045 0.7045 0.7082 0.7082 0.6752
0.6752 0.5851 0.3695 0.3695 0.3499 0.1277 0.2941 0.2612 0.2495 0.2365
0.1929 0.1929 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.17171885
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401443.55821728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.29107572
PAW double counting = 62251.98893930 -60629.62759910
entropy T*S EENTRO = -0.02966471
eigenvalues EBANDS = -2508.24411796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.71104423 eV
energy without entropy = -408.68137952 energy(sigma->0) = -408.70115600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15942
total energy-change (2. order) : 0.3653880E+00 (-0.1344306E-01)
number of electron 674.0000008 magnetization 33.4556062
augmentation part 200.2239253 magnetization 24.6456148
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.747811 electrons x Angstroem
Tr[quadrupol] -14417.300885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016360 eV
added-field ion interaction 37.823367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48061E+00 rms(broyden)= 0.48060E+00
rms(prec ) = 0.49514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9552
5.0740 4.6294 2.3329 1.4456 1.4456 0.7047 0.7047 0.7358 0.7358 0.6955
0.6955 0.5690 0.3693 0.3693 0.1277 0.3298 0.3275 0.3275 0.2554 0.2554
0.2368 0.1923 0.1923 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.45923255
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401420.15923813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.85660322
PAW double counting = 62289.37121609 -60666.93249159
entropy T*S EENTRO = -0.01571543
eigenvalues EBANDS = -2539.22208390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.34565625 eV
energy without entropy = -408.32994081 energy(sigma->0) = -408.34041777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14077
total energy-change (2. order) :-0.4400012E+00 (-0.4186483E-02)
number of electron 674.0000008 magnetization 28.9934465
augmentation part 200.2307181 magnetization 19.2719112
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.808238 electrons x Angstroem
Tr[quadrupol] -14415.632235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019111 eV
added-field ion interaction 28.822321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52760E+00 rms(broyden)= 0.52760E+00
rms(prec ) = 0.53694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8874
5.1207 2.2131 1.8929 1.8929 1.4234 1.4234 0.7009 0.7009 0.8046 0.8046
0.7130 0.7130 0.5560 0.3695 0.3695 0.4106 0.1277 0.3367 0.3108 0.2524
0.2524 0.2367 0.1925 0.1925 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.45543579
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401404.14983447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.57549723
PAW double counting = 62314.44269018 -60692.01644307
entropy T*S EENTRO = -0.00868204
eigenvalues EBANDS = -2546.38114204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.78565748 eV
energy without entropy = -408.77697544 energy(sigma->0) = -408.78276347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15240
total energy-change (2. order) :-0.1023091E+01 (-0.1057448E-01)
number of electron 674.0000008 magnetization 21.2781110
augmentation part 200.1784036 magnetization 13.2516759
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.683038 electrons x Angstroem
Tr[quadrupol] -14417.869368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013649 eV
added-field ion interaction 26.395519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50980E+00 rms(broyden)= 0.50980E+00
rms(prec ) = 0.54425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9590
5.9820 2.6625 2.6625 2.1179 1.4007 1.4007 0.9314 0.9314 0.6995 0.6995
0.7012 0.7012 0.5146 0.4743 0.3695 0.3695 0.1277 0.3440 0.3128 0.2588
0.2554 0.2366 0.2218 0.1926 0.1926 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.03409539
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401439.23931678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.43402313
PAW double counting = 62287.26253207 -60664.86024285
entropy T*S EENTRO = -0.02541675
eigenvalues EBANDS = -2508.71124346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.80874830 eV
energy without entropy = -409.78333156 energy(sigma->0) = -409.80027605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16943
total energy-change (2. order) :-0.1761314E+01 (-0.3472318E-01)
number of electron 674.0000008 magnetization 12.8107564
augmentation part 200.0532289 magnetization 8.7624538
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.408559 electrons x Angstroem
Tr[quadrupol] -14421.497160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004883 eV
added-field ion interaction 14.569504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62528E+00 rms(broyden)= 0.62525E+00
rms(prec ) = 0.67451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9993
6.8275 3.1097 3.1097 2.1470 1.3860 1.3860 1.0004 1.0004 0.6989 0.6989
0.6921 0.6921 0.5310 0.3696 0.3696 0.4045 0.1277 0.3567 0.3449 0.2858
0.2541 0.2377 0.2377 0.1925 0.1925 0.1728 0.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.21684565
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401498.96986659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.71004208
PAW double counting = 62232.85882718 -60610.46222706
entropy T*S EENTRO = -0.00923367
eigenvalues EBANDS = -2437.21127099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57006246 eV
energy without entropy = -411.56082879 energy(sigma->0) = -411.56698457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16581
total energy-change (2. order) :-0.1022488E+01 (-0.2869004E-01)
number of electron 674.0000008 magnetization 4.2779168
augmentation part 200.0287396 magnetization 2.3083132
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.173265 electrons x Angstroem
Tr[quadrupol] -14424.790290
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000878 eV
added-field ion interaction 4.110913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47454E+00 rms(broyden)= 0.47452E+00
rms(prec ) = 0.57505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0647
9.3149 2.9744 2.9744 2.2004 1.4389 1.4389 0.9360 0.9360 0.6976 0.6976
0.6763 0.5842 0.5842 0.4849 0.4849 0.3696 0.3696 0.3785 0.3533 0.1277
0.3010 0.2523 0.2523 0.2365 0.1926 0.1926 0.1733 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.76226033
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401546.47165700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.83576992
PAW double counting = 62135.02095825 -60512.42821120
entropy T*S EENTRO = 0.01697408
eigenvalues EBANDS = -2379.62546549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.59255018 eV
energy without entropy = -412.60952425 energy(sigma->0) = -412.59820820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17133
total energy-change (2. order) :-0.1598076E+01 (-0.4790368E-01)
number of electron 674.0000008 magnetization 6.8849109
augmentation part 200.0610991 magnetization 6.5653674
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.077719 electrons x Angstroem
Tr[quadrupol] -14428.009910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000177 eV
added-field ion interaction -4.858440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58220E+00 rms(broyden)= 0.58219E+00
rms(prec ) = 0.75658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0984
10.4910 2.8596 2.8596 2.0866 1.5720 1.5720 0.8703 0.8703 0.6994 0.6994
0.8331 0.8331 0.8236 0.5054 0.4633 0.4633 0.3696 0.3696 0.3844 0.1277
0.3204 0.3048 0.2368 0.2530 0.2488 0.1925 0.1925 0.1735 0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.79360892
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401582.78168040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69292072
PAW double counting = 62022.92525411 -60400.06592187
entropy T*S EENTRO = 0.00643860
eigenvalues EBANDS = -2335.05806740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19062637 eV
energy without entropy = -414.19706497 energy(sigma->0) = -414.19277257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16171
total energy-change (2. order) : 0.1067084E+00 (-0.1747039E-01)
number of electron 674.0000008 magnetization 2.1681043
augmentation part 200.0363571 magnetization 1.3153123
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.102258 electrons x Angstroem
Tr[quadrupol] -14426.883976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000306 eV
added-field ion interaction -8.223118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41516E+00 rms(broyden)= 0.41516E+00
rms(prec ) = 0.51822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2139
13.9421 2.9760 2.9760 1.9601 1.6112 1.6112 1.1170 1.1170 0.8779 0.8779
0.6997 0.6997 0.6373 0.6373 0.5139 0.3697 0.3697 0.4340 0.4340 0.1277
0.3613 0.3027 0.2908 0.2367 0.2514 0.2500 0.1925 0.1925 0.1734 0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.42880120
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401565.31162811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.70641663
PAW double counting = 62094.81067393 -60472.31460302
entropy T*S EENTRO = 0.00570775
eigenvalues EBANDS = -2348.70610725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.08391793 eV
energy without entropy = -414.08962569 energy(sigma->0) = -414.08582052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15902
total energy-change (2. order) :-0.6351796E+00 (-0.1675711E-01)
number of electron 674.0000008 magnetization -2.6947669
augmentation part 200.0878405 magnetization -2.5483640
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.308787 electrons x Angstroem
Tr[quadrupol] -14428.380212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002789 eV
added-field ion interaction -16.539402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37423E+00 rms(broyden)= 0.37422E+00
rms(prec ) = 0.44616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3602
18.9262 2.7251 2.7251 1.8842 1.8842 1.7831 1.2893 1.2893 0.8327 0.8327
0.6990 0.6990 0.6717 0.6717 0.6184 0.3696 0.3696 0.4618 0.4618 0.4122
0.1277 0.3683 0.3006 0.2874 0.2368 0.2523 0.2485 0.1925 0.1925 0.1734
0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.11003408
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401569.20557493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91976685
PAW double counting = 62075.05926333 -60452.91867886
entropy T*S EENTRO = 0.00601040
eigenvalues EBANDS = -2335.98673935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.71909752 eV
energy without entropy = -414.72510792 energy(sigma->0) = -414.72110099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15406
total energy-change (2. order) :-0.1026016E+00 (-0.8973066E-02)
number of electron 674.0000008 magnetization -3.5909165
augmentation part 200.1167456 magnetization -2.6315399
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.410194 electrons x Angstroem
Tr[quadrupol] -14429.474917
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004922 eV
added-field ion interaction -29.314194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45829E+00 rms(broyden)= 0.45829E+00
rms(prec ) = 0.53394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3951
20.9432 2.6226 2.6226 2.0195 2.0195 1.7532 1.3616 1.3616 0.8221 0.8221
0.6989 0.6989 0.7032 0.7032 0.6596 0.3696 0.3696 0.4553 0.4553 0.3760
0.3760 0.1277 0.2976 0.2976 0.2535 0.2469 0.2381 0.2329 0.1925 0.1925
0.1734 0.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.33310888
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401581.90331232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72216159
PAW double counting = 62066.53534233 -60444.73938995
entropy T*S EENTRO = 0.00814054
eigenvalues EBANDS = -2310.07457115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.82169912 eV
energy without entropy = -414.82983966 energy(sigma->0) = -414.82441264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12522
total energy-change (2. order) :-0.3857825E-01 (-0.1740052E-02)
number of electron 674.0000008 magnetization -3.0071855
augmentation part 200.1173349 magnetization -1.9544293
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.429946 electrons x Angstroem
Tr[quadrupol] -14429.491466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005408 eV
added-field ion interaction -34.574082 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42125E+00 rms(broyden)= 0.42125E+00
rms(prec ) = 0.48213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3849
21.4165 2.6314 2.6314 2.0447 2.0447 1.7858 1.3946 1.3946 0.8289 0.8289
0.6988 0.6988 0.7134 0.7134 0.6454 0.4958 0.4958 0.3697 0.3697 0.3802
0.3802 0.3567 0.1277 0.3047 0.2853 0.2367 0.2518 0.2491 0.1925 0.1925
0.1734 0.1777 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.07273511
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401580.61936950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57864263
PAW double counting = 62082.22568431 -60460.62664750
entropy T*S EENTRO = 0.00934760
eigenvalues EBANDS = -2305.79749097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86027737 eV
energy without entropy = -414.86962497 energy(sigma->0) = -414.86339324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10674
total energy-change (2. order) :-0.2475762E+00 (-0.6243192E-03)
number of electron 674.0000008 magnetization -1.3583947
augmentation part 200.1099075 magnetization -0.4267135
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.419098 electrons x Angstroem
Tr[quadrupol] -14429.115359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005138 eV
added-field ion interaction -34.952196 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37011E+00 rms(broyden)= 0.37011E+00
rms(prec ) = 0.42160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3985
22.1208 2.7161 2.7161 1.9709 1.9279 1.9279 1.4572 1.4572 0.8998 0.8998
0.6992 0.6992 0.7950 0.7950 0.6275 0.6275 0.5594 0.4430 0.4430 0.3696
0.3696 0.1277 0.3556 0.3162 0.2933 0.2893 0.2368 0.2524 0.2483 0.1925
0.1925 0.1778 0.1734 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.69489094
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401574.02161478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.27135057
PAW double counting = 62096.86432811 -60475.34101398
entropy T*S EENTRO = 0.01074859
eigenvalues EBANDS = -2311.88336397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10785356 eV
energy without entropy = -415.11860215 energy(sigma->0) = -415.11143642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11987
total energy-change (2. order) :-0.5035851E+00 (-0.1753621E-02)
number of electron 674.0000008 magnetization -0.6996517
augmentation part 200.1129330 magnetization -0.0305766
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.399183 electrons x Angstroem
Tr[quadrupol] -14428.390677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004662 eV
added-field ion interaction -30.909291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26721E+00 rms(broyden)= 0.26720E+00
rms(prec ) = 0.31013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
22.3887 2.7538 2.7538 2.2929 1.7836 1.7836 1.4839 1.4839 1.0758 1.0758
0.6994 0.6994 0.7915 0.7915 0.6487 0.6487 0.5806 0.3696 0.3696 0.4520
0.4520 0.3991 0.1277 0.3652 0.3082 0.3039 0.2812 0.2367 0.2519 0.2486
0.1925 0.1925 0.1777 0.1734 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.73827257
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401554.29642118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.63206709
PAW double counting = 62121.64939200 -60500.25727371
entropy T*S EENTRO = 0.00846579
eigenvalues EBANDS = -2335.38276216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.61143867 eV
energy without entropy = -415.61990445 energy(sigma->0) = -415.61426060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11148
total energy-change (2. order) :-0.3209077E+00 (-0.8361975E-03)
number of electron 674.0000008 magnetization -0.3500087
augmentation part 200.1179685 magnetization 0.1712448
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.377907 electrons x Angstroem
Tr[quadrupol] -14427.908399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004178 eV
added-field ion interaction -29.261903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22751E+00 rms(broyden)= 0.22751E+00
rms(prec ) = 0.27081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3779
22.4124 2.7475 2.7475 2.2157 1.9247 1.9247 1.4286 1.4286 1.1667 1.1667
0.6993 0.6993 0.7951 0.7951 0.6738 0.6738 0.6179 0.3696 0.3696 0.4552
0.4552 0.4211 0.4211 0.1277 0.3582 0.3044 0.2806 0.2806 0.2367 0.2523
0.2483 0.1925 0.1925 0.1777 0.1734 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.38614429
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401540.36214750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.20852196
PAW double counting = 62133.98512867 -60512.66996255
entropy T*S EENTRO = 0.00690610
eigenvalues EBANDS = -2350.78375826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93234634 eV
energy without entropy = -415.93925244 energy(sigma->0) = -415.93464838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10651
total energy-change (2. order) :-0.1204603E+00 (-0.4496258E-03)
number of electron 674.0000008 magnetization -0.0321044
augmentation part 200.1205677 magnetization 0.3839548
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.360220 electrons x Angstroem
Tr[quadrupol] -14427.473706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003796 eV
added-field ion interaction -27.892350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18902E+00 rms(broyden)= 0.18901E+00
rms(prec ) = 0.22202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
22.3044 2.7578 2.7578 2.2592 2.0435 2.0435 1.4463 1.4463 1.1973 1.1973
0.6991 0.6991 0.8022 0.8022 0.7069 0.7069 0.6288 0.5212 0.5212 0.3696
0.3696 0.4308 0.4308 0.1277 0.3555 0.3061 0.2895 0.2895 0.2367 0.2517
0.2483 0.2595 0.1925 0.1925 0.1777 0.1734 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.75607917
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401528.57238229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.00365285
PAW double counting = 62144.88594589 -60523.64192479
entropy T*S EENTRO = 0.00595218
eigenvalues EBANDS = -2363.78695055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05280660 eV
energy without entropy = -416.05875878 energy(sigma->0) = -416.05479066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.1468488E+00 (-0.4224678E-03)
number of electron 674.0000008 magnetization 0.4783704
augmentation part 200.1324594 magnetization 0.8008694
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.333979 electrons x Angstroem
Tr[quadrupol] -14426.976127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003263 eV
added-field ion interaction -24.863994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15901E+00 rms(broyden)= 0.15901E+00
rms(prec ) = 0.18444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3492
22.1542 2.7726 2.7726 2.3814 2.1691 2.1691 1.5203 1.5203 1.1946 1.1946
0.8122 0.8122 0.6990 0.6990 0.7445 0.7445 0.6106 0.5748 0.5748 0.3696
0.3696 0.4352 0.4352 0.1277 0.3439 0.3366 0.3043 0.3043 0.2763 0.2521
0.2484 0.2367 0.1925 0.1925 0.2044 0.1777 0.1734 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.78496824
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401513.56806120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.77530449
PAW double counting = 62150.27714491 -60529.06844233
entropy T*S EENTRO = 0.00449140
eigenvalues EBANDS = -2381.70188182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19965536 eV
energy without entropy = -416.20414676 energy(sigma->0) = -416.20115250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11698
total energy-change (2. order) :-0.1362221E+00 (-0.7629977E-03)
number of electron 674.0000008 magnetization 0.9814186
augmentation part 200.1519722 magnetization 1.1434837
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.284655 electrons x Angstroem
Tr[quadrupol] -14426.173507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002371 eV
added-field ion interaction -19.493317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11847E+00 rms(broyden)= 0.11846E+00
rms(prec ) = 0.13594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3387
22.0018 2.7809 2.7809 2.4684 2.3268 2.3268 1.5908 1.5908 1.1841 1.1841
0.6991 0.6991 0.8157 0.8157 0.7978 0.7978 0.6264 0.6264 0.5888 0.3696
0.3696 0.4371 0.4371 0.4112 0.1277 0.3599 0.3260 0.3032 0.2812 0.2367
0.2522 0.2483 0.2669 0.1925 0.1925 0.1777 0.1734 0.1686 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.15653823
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401488.96197545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.52245058
PAW double counting = 62157.03215871 -60535.85988073
entropy T*S EENTRO = 0.00312315
eigenvalues EBANDS = -2411.52511285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33587743 eV
energy without entropy = -416.33900057 energy(sigma->0) = -416.33691848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11874
total energy-change (2. order) :-0.1162040E+00 (-0.8238223E-03)
number of electron 674.0000008 magnetization 1.1508707
augmentation part 200.1733575 magnetization 1.1507590
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.219456 electrons x Angstroem
Tr[quadrupol] -14425.146676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001409 eV
added-field ion interaction -14.373657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80058E-01 rms(broyden)= 0.80056E-01
rms(prec ) = 0.91649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3506
21.9826 2.7881 2.7881 2.8337 2.8337 2.0234 1.7440 1.7440 1.2308 1.2308
0.9484 0.9484 0.8027 0.8027 0.6992 0.6992 0.7043 0.7043 0.6062 0.5031
0.3696 0.3696 0.4392 0.4392 0.1277 0.3597 0.3597 0.3038 0.2885 0.2885
0.2367 0.2480 0.2521 0.2521 0.1925 0.1925 0.1777 0.1734 0.1688 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.27715925
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401460.58894219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.28662221
PAW double counting = 62167.08955262 -60545.97704662
entropy T*S EENTRO = 0.00208178
eigenvalues EBANDS = -2444.83832937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45208139 eV
energy without entropy = -416.45416316 energy(sigma->0) = -416.45277531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12059
total energy-change (2. order) :-0.1608221E+00 (-0.8238966E-03)
number of electron 674.0000008 magnetization 0.8130046
augmentation part 200.1983059 magnetization 0.7172869
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.144840 electrons x Angstroem
Tr[quadrupol] -14424.036333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000614 eV
added-field ion interaction -6.461558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54865E-01 rms(broyden)= 0.54862E-01
rms(prec ) = 0.60756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3606
22.2756 3.2203 3.2203 2.8014 2.8014 1.9670 1.9670 1.5313 1.2921 1.2921
1.0002 1.0002 0.8076 0.8076 0.6991 0.6991 0.7183 0.7183 0.5639 0.5639
0.3696 0.3696 0.4379 0.4379 0.4643 0.1277 0.3501 0.3501 0.3046 0.2927
0.2810 0.2521 0.2367 0.2485 0.2428 0.1925 0.1925 0.1777 0.1734 0.1688
0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.19005415
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401428.76805658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02151740
PAW double counting = 62180.87130605 -60559.85612038
entropy T*S EENTRO = 0.00149059
eigenvalues EBANDS = -2484.36991564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61290348 eV
energy without entropy = -416.61439406 energy(sigma->0) = -416.61340034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11118
total energy-change (2. order) :-0.8879860E-01 (-0.3903791E-03)
number of electron 674.0000008 magnetization 0.4204965
augmentation part 200.2116691 magnetization 0.3666469
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.104866 electrons x Angstroem
Tr[quadrupol] -14423.334021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000322 eV
added-field ion interaction -4.365344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38494E-01 rms(broyden)= 0.38493E-01
rms(prec ) = 0.41126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
22.6142 4.5948 2.8099 2.8099 2.7985 2.1416 2.1416 1.4173 1.3354 1.3354
1.0133 1.0133 0.8211 0.8211 0.6991 0.6991 0.7407 0.7407 0.6763 0.6763
0.4987 0.3696 0.3696 0.4397 0.4397 0.3668 0.3668 0.1277 0.3043 0.3043
0.2923 0.2776 0.2521 0.2367 0.2484 0.2433 0.1925 0.1925 0.1777 0.1734
0.1688 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.28656017
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401411.44434536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88307483
PAW double counting = 62190.07486834 -60569.15400405
entropy T*S EENTRO = 0.00147095
eigenvalues EBANDS = -2503.64614792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70170208 eV
energy without entropy = -416.70317303 energy(sigma->0) = -416.70219240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11814
total energy-change (2. order) :-0.6981446E-01 (-0.6491420E-03)
number of electron 674.0000008 magnetization 0.2366590
augmentation part 200.2295157 magnetization 0.2407270
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.054513 electrons x Angstroem
Tr[quadrupol] -14422.397693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000087 eV
added-field ion interaction -1.943980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34068E-01 rms(broyden)= 0.34066E-01
rms(prec ) = 0.35618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3930
22.7478 5.4725 2.8107 2.8107 2.7481 2.1991 2.1991 1.3655 1.3655 1.3448
1.0690 1.0690 0.6991 0.6991 0.8200 0.8200 0.7312 0.7312 0.7459 0.7459
0.5043 0.5043 0.3696 0.3696 0.4400 0.4400 0.3644 0.3644 0.1277 0.3088
0.3019 0.2857 0.2752 0.2521 0.2484 0.2367 0.2404 0.1925 0.1925 0.1777
0.1734 0.1688 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.70815811
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401389.43024154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76345392
PAW double counting = 62198.04055558 -60577.20291083
entropy T*S EENTRO = 0.00131515
eigenvalues EBANDS = -2527.94866787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77151654 eV
energy without entropy = -416.77283169 energy(sigma->0) = -416.77195492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11345
total energy-change (2. order) :-0.3449020E-01 (-0.3666650E-03)
number of electron 674.0000008 magnetization 0.2909244
augmentation part 200.2362534 magnetization 0.3181775
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.018994 electrons x Angstroem
Tr[quadrupol] -14421.723589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.507319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31550E-01 rms(broyden)= 0.31549E-01
rms(prec ) = 0.33169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4179
22.7378 6.8261 2.8046 2.8046 2.8026 2.2920 2.2920 1.3973 1.3973 1.3341
1.3341 1.0258 1.0258 0.8167 0.8167 0.6991 0.6991 0.7317 0.7317 0.6433
0.6433 0.5283 0.4385 0.4385 0.3696 0.3696 0.3731 0.3687 0.1277 0.3274
0.3052 0.2857 0.2857 0.2657 0.2521 0.2484 0.2367 0.2401 0.1925 0.1925
0.1777 0.1734 0.1688 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.14489564
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401374.82729848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70609154
PAW double counting = 62204.29092159 -60583.49762061
entropy T*S EENTRO = 0.00124944
eigenvalues EBANDS = -2543.92106680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80600673 eV
energy without entropy = -416.80725617 energy(sigma->0) = -416.80642321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12567
total energy-change (2. order) :-0.1017230E+00 (-0.8958060E-03)
number of electron 674.0000008 magnetization -0.1255481
augmentation part 200.2394332 magnetization -0.1378220
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.035969 electrons x Angstroem
Tr[quadrupol] -14420.547216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 2.570501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31706E-01 rms(broyden)= 0.31704E-01
rms(prec ) = 0.33348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4044
23.4190 4.1444 2.7540 2.7540 2.8601 2.2745 1.6694 1.6694 1.2102 1.2102
0.8013 0.8013 0.8378 0.8378 0.7791 0.7791 0.5921 0.5921 0.5272 0.4568
0.4568 0.1086 0.3480 0.3480 0.3642 0.3444 0.1652 0.1690 0.1720 0.1765
0.1931 0.1921 0.3104 0.2981 0.2981 0.2799 0.2401 0.2401 0.2489 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.22268840
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401351.62200024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58527497
PAW double counting = 62215.00497182 -60594.24550522
entropy T*S EENTRO = 0.00081298
eigenvalues EBANDS = -2570.15079342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90772977 eV
energy without entropy = -416.90854275 energy(sigma->0) = -416.90800076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11476
total energy-change (2. order) :-0.2277827E-01 (-0.3469433E-03)
number of electron 674.0000008 magnetization 0.2045182
augmentation part 200.2282532 magnetization 0.2885945
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.020613 electrons x Angstroem
Tr[quadrupol] -14420.766732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.981073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32168E-01 rms(broyden)= 0.32167E-01
rms(prec ) = 0.42228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4267
22.9832 6.0837 2.7415 2.7415 2.9878 1.9036 1.9036 1.7925 1.2318 1.2318
0.9569 0.9569 0.7998 0.7998 0.7859 0.7859 0.6149 0.6149 0.5613 0.4572
0.4572 0.1128 0.3483 0.3483 0.3961 0.3382 0.3382 0.1652 0.1690 0.1717
0.1765 0.1933 0.1919 0.3076 0.2974 0.2974 0.2768 0.2399 0.2399 0.2493
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.63328590
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401359.87814484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61725614
PAW double counting = 62201.91160508 -60581.04764778
entropy T*S EENTRO = 0.00158894
eigenvalues EBANDS = -2560.46527242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93050804 eV
energy without entropy = -416.93209698 energy(sigma->0) = -416.93103769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11740
total energy-change (2. order) :-0.7484794E-01 (-0.4011550E-03)
number of electron 674.0000008 magnetization 0.2220027
augmentation part 200.2160204 magnetization 0.2140620
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.035827 electrons x Angstroem
Tr[quadrupol] -14420.286294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 1.384512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20881E-01 rms(broyden)= 0.20880E-01
rms(prec ) = 0.26882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4503
22.8952 7.5807 2.7563 2.7563 2.9085 1.9912 1.9912 1.8289 1.3419 1.3419
0.9895 0.9895 0.8007 0.8007 0.7918 0.7918 0.6395 0.6395 0.5459 0.5459
0.4659 0.4659 0.1181 0.3433 0.3433 0.3640 0.1652 0.1689 0.1725 0.1765
0.1918 0.1935 0.3358 0.3358 0.3032 0.2972 0.2972 0.2399 0.2399 0.2494
0.2439 0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.03670030
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401352.96121594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55266664
PAW double counting = 62204.04998898 -60583.13827105
entropy T*S EENTRO = 0.00114131
eigenvalues EBANDS = -2567.84318716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00535598 eV
energy without entropy = -417.00649729 energy(sigma->0) = -417.00573642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10990
total energy-change (2. order) :-0.3478912E-01 (-0.1218810E-03)
number of electron 674.0000008 magnetization 0.1679770
augmentation part 200.2127715 magnetization 0.1431578
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.030735 electrons x Angstroem
Tr[quadrupol] -14420.130783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 1.004315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14214E-01 rms(broyden)= 0.14213E-01
rms(prec ) = 0.15562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4632
23.0047 8.5614 2.7563 2.7563 2.8373 2.1898 2.1898 1.7638 1.4156 1.4156
1.0274 1.0274 0.8010 0.8010 0.7746 0.7746 0.6837 0.6140 0.5689 0.5689
0.4720 0.4720 0.3525 0.3525 0.1237 0.3893 0.3608 0.3368 0.1652 0.1695
0.1695 0.1766 0.1934 0.1920 0.3188 0.3059 0.2941 0.2941 0.2746 0.2494
0.2398 0.2398 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.65651312
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401350.60806526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51323675
PAW double counting = 62202.22996187 -60581.30094252
entropy T*S EENTRO = 0.00115866
eigenvalues EBANDS = -2569.82882867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04014510 eV
energy without entropy = -417.04130377 energy(sigma->0) = -417.04053132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4210425E-01 (-0.9012879E-04)
number of electron 674.0000008 magnetization 0.1389418
augmentation part 200.2143101 magnetization 0.1146506
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.022669 electrons x Angstroem
Tr[quadrupol] -14420.044334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.673106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10867E-01 rms(broyden)= 0.10866E-01
rms(prec ) = 0.12802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
22.9507 9.2452 2.7619 2.7619 2.8359 2.3025 2.3025 1.7295 1.4476 1.4476
1.0667 1.0667 0.8014 0.8014 0.7423 0.7423 0.7735 0.6205 0.6205 0.5745
0.5745 0.4637 0.4637 0.1283 0.3364 0.3364 0.3648 0.3648 0.1653 0.1673
0.1767 0.1688 0.1934 0.1919 0.3419 0.2398 0.2398 0.2436 0.2495 0.3066
0.2994 0.2994 0.2904 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.32531626
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401348.85647044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46116506
PAW double counting = 62199.20495912 -60578.26838169
entropy T*S EENTRO = 0.00111951
eigenvalues EBANDS = -2571.24677813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08224936 eV
energy without entropy = -417.08336887 energy(sigma->0) = -417.08262253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.3484765E-01 (-0.4575309E-04)
number of electron 674.0000008 magnetization 0.1230370
augmentation part 200.2150198 magnetization 0.1009963
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.019092 electrons x Angstroem
Tr[quadrupol] -14419.998907
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction 1.250465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83907E-02 rms(broyden)= 0.83904E-02
rms(prec ) = 0.10248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
19.2796 8.0176 2.7053 2.7053 2.6273 1.9289 1.8048 1.4728 1.2240 1.2240
0.7523 0.7523 0.7918 0.7918 0.6304 0.6304 0.6422 0.6422 0.5695 0.4595
0.4595 0.0946 0.3626 0.3626 0.3442 0.1651 0.1687 0.1760 0.1925 0.2064
0.2064 0.3199 0.3024 0.2853 0.2853 0.2860 0.2711 0.2459 0.2459 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.90267949
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401348.09387680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42508497
PAW double counting = 62198.59170665 -60577.65870733
entropy T*S EENTRO = 0.00118605
eigenvalues EBANDS = -2572.58199098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11709700 eV
energy without entropy = -417.11828305 energy(sigma->0) = -417.11749235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10949
total energy-change (2. order) :-0.2793638E-01 (-0.2973331E-04)
number of electron 674.0000008 magnetization 0.0267771
augmentation part 200.2139522 magnetization 0.0066023
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.008086 electrons x Angstroem
Tr[quadrupol] -14419.991704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.674365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11237E-01 rms(broyden)= 0.11236E-01
rms(prec ) = 0.15691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3840
19.7028 8.4117 2.7019 2.7019 2.6270 1.8593 1.8593 1.6706 1.2383 1.2383
1.1274 0.8926 0.6443 0.6443 0.7362 0.7362 0.6141 0.6141 0.5973 0.5973
0.0947 0.4348 0.3759 0.3759 0.3651 0.1651 0.1686 0.1760 0.1925 0.2066
0.2066 0.3187 0.3165 0.2989 0.2845 0.2845 0.2766 0.2556 0.2460 0.2460
0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.32658812
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401348.65519120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39959366
PAW double counting = 62199.14825024 -60578.22521294
entropy T*S EENTRO = 0.00123518
eigenvalues EBANDS = -2571.43711739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14503338 eV
energy without entropy = -417.14626856 energy(sigma->0) = -417.14544511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10784
total energy-change (2. order) :-0.2687366E-01 (-0.2206383E-04)
number of electron 674.0000008 magnetization -0.0342897
augmentation part 200.2150156 magnetization -0.0368159
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.001743 electrons x Angstroem
Tr[quadrupol] -14420.015431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.098573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71276E-02 rms(broyden)= 0.71274E-02
rms(prec ) = 0.98750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
20.0856 8.7510 2.6918 2.6918 2.6326 1.9727 1.9727 1.8096 1.3903 1.2391
1.2391 0.6593 0.6593 0.7990 0.7990 0.6092 0.6092 0.6739 0.6739 0.6249
0.5037 0.0904 0.4275 0.3643 0.3643 0.3659 0.1651 0.1686 0.1760 0.1921
0.2090 0.2090 0.3187 0.3087 0.2996 0.2855 0.2855 0.2740 0.2497 0.2445
0.2445 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.75079864
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401349.42684006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37343569
PAW double counting = 62198.74204216 -60577.83272976
entropy T*S EENTRO = 0.00129967
eigenvalues EBANDS = -2570.07673432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17190704 eV
energy without entropy = -417.17320671 energy(sigma->0) = -417.17234026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9628
total energy-change (2. order) :-0.1196196E-01 (-0.1083390E-04)
number of electron 674.0000008 magnetization -0.0105304
augmentation part 200.2153230 magnetization -0.0020671
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.006749 electrons x Angstroem
Tr[quadrupol] -14420.047054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.502477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71334E-02 rms(broyden)= 0.71332E-02
rms(prec ) = 0.95303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3911
20.0415 9.0566 2.7132 2.7132 2.6293 2.2415 1.8523 1.8523 1.5259 1.2301
1.2301 0.8357 0.8357 0.6348 0.6348 0.7304 0.7304 0.6649 0.6649 0.6252
0.5378 0.0904 0.4223 0.3772 0.3772 0.3708 0.3411 0.1651 0.1686 0.1761
0.1922 0.2089 0.2089 0.3190 0.3004 0.2950 0.2867 0.2867 0.2728 0.2492
0.2429 0.2429 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.14974671
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401350.59108270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36245327
PAW double counting = 62198.19179145 -60577.29049588
entropy T*S EENTRO = 0.00132592
eigenvalues EBANDS = -2568.30442873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18386900 eV
energy without entropy = -417.18519492 energy(sigma->0) = -417.18431098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8830
total energy-change (2. order) :-0.5149468E-02 (-0.7361469E-05)
number of electron 674.0000008 magnetization 0.0136628
augmentation part 200.2145720 magnetization 0.0164215
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.013220 electrons x Angstroem
Tr[quadrupol] -14420.078764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -1.102572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52420E-02 rms(broyden)= 0.52418E-02
rms(prec ) = 0.72459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3930
19.9464 9.2870 2.7061 2.7061 2.7267 2.6512 1.7930 1.7930 1.5374 1.2504
1.2504 1.0125 1.0125 0.6481 0.6481 0.7669 0.7669 0.6899 0.5804 0.5804
0.6215 0.5376 0.0906 0.4222 0.3626 0.3626 0.3705 0.1651 0.1686 0.1760
0.1921 0.2092 0.2092 0.3182 0.3175 0.3016 0.2912 0.2866 0.2866 0.2728
0.2468 0.2434 0.2434 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.54964880
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401351.90150745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36020955
PAW double counting = 62198.06631779 -60577.16639891
entropy T*S EENTRO = 0.00129638
eigenvalues EBANDS = -2566.39540558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18901847 eV
energy without entropy = -417.19031485 energy(sigma->0) = -417.18945060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8335
total energy-change (2. order) :-0.2094949E-02 (-0.4993662E-05)
number of electron 674.0000008 magnetization 0.0116080
augmentation part 200.2139362 magnetization 0.0090086
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.018632 electrons x Angstroem
Tr[quadrupol] -14420.126801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -1.609472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36648E-02 rms(broyden)= 0.36645E-02
rms(prec ) = 0.48279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2020
13.4502 6.6454 2.9938 2.2007 2.2007 2.1485 2.1485 1.6107 1.2651 1.2651
0.9164 0.9164 0.9123 0.6119 0.6119 0.6505 0.6505 0.5240 0.5240 0.4750
0.4750 0.0693 0.3939 0.3939 0.3451 0.3451 0.1652 0.1686 0.1764 0.1934
0.2055 0.3192 0.2936 0.2936 0.2780 0.2723 0.2357 0.2475 0.2440 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.04274330
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401353.39382918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36163861
PAW double counting = 62198.00805894 -60577.10875135
entropy T*S EENTRO = 0.00127302
eigenvalues EBANDS = -2564.39906771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19111342 eV
energy without entropy = -417.19238644 energy(sigma->0) = -417.19153776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7389
total energy-change (2. order) :-0.9175882E-03 (-0.2338136E-05)
number of electron 674.0000008 magnetization -0.0017249
augmentation part 200.2135960 magnetization -0.0038832
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.023035 electrons x Angstroem
Tr[quadrupol] -14420.203052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -1.440001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25326E-02 rms(broyden)= 0.25323E-02
rms(prec ) = 0.34261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2154
13.4617 6.9670 3.3260 2.2207 2.2207 2.1996 2.1996 1.6101 1.3035 1.3035
1.1404 0.9283 0.9283 0.6080 0.6080 0.6748 0.6134 0.6134 0.5192 0.5192
0.5211 0.5211 0.0684 0.3924 0.3521 0.3521 0.3435 0.1652 0.1686 0.1937
0.1763 0.2045 0.3100 0.2925 0.2925 0.2356 0.2417 0.2476 0.2442 0.2731
0.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.21220938
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401354.65256106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36346283
PAW double counting = 62197.86704349 -60576.96849354
entropy T*S EENTRO = 0.00128009
eigenvalues EBANDS = -2563.31179314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19203101 eV
energy without entropy = -417.19331109 energy(sigma->0) = -417.19245770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7215
total energy-change (2. order) :-0.7950082E-03 (-0.2079848E-05)
number of electron 674.0000008 magnetization 0.0115261
augmentation part 200.2139924 magnetization 0.0123594
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.026540 electrons x Angstroem
Tr[quadrupol] -14420.236261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -1.659133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24961E-02 rms(broyden)= 0.24959E-02
rms(prec ) = 0.33881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2248
13.3505 7.7968 3.4104 2.1630 2.1630 2.2239 2.2239 1.6090 1.6090 1.2960
1.2960 0.9136 0.9136 0.6085 0.6085 0.7238 0.6445 0.6445 0.5082 0.5082
0.5261 0.5261 0.0689 0.4061 0.3619 0.3619 0.3500 0.1652 0.1686 0.1762
0.1937 0.2046 0.3221 0.3045 0.2919 0.2919 0.2725 0.2653 0.2351 0.2415
0.2467 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.99307152
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401355.38233043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36355739
PAW double counting = 62197.58035352 -60576.68199609
entropy T*S EENTRO = 0.00128891
eigenvalues EBANDS = -2562.36359179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19282602 eV
energy without entropy = -417.19411493 energy(sigma->0) = -417.19325565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7189
total energy-change (2. order) :-0.7027157E-03 (-0.1866574E-05)
number of electron 674.0000008 magnetization 0.0194971
augmentation part 200.2140596 magnetization 0.0174431
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.028173 electrons x Angstroem
Tr[quadrupol] -14420.254174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -1.677120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16851E-02 rms(broyden)= 0.16848E-02
rms(prec ) = 0.22195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2366
13.1895 8.8054 3.4452 2.1350 2.1350 2.2409 2.2409 1.7547 1.7547 1.2902
1.2902 0.9290 0.9290 0.6066 0.6066 0.6991 0.6991 0.6206 0.6206 0.5456
0.5456 0.4955 0.4955 0.0710 0.3925 0.3525 0.3500 0.3500 0.1652 0.1686
0.1762 0.1937 0.2021 0.3119 0.2927 0.2927 0.2812 0.2357 0.2547 0.2412
0.2487 0.2447 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.97508222
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401355.72894647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36354359
PAW double counting = 62197.51955382 -60576.61928802
entropy T*S EENTRO = 0.00129629
eigenvalues EBANDS = -2562.00159111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19352873 eV
energy without entropy = -417.19482502 energy(sigma->0) = -417.19396083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6424
total energy-change (2. order) :-0.3055770E-03 (-0.7936736E-06)
number of electron 674.0000008 magnetization 0.0119950
augmentation part 200.2140304 magnetization 0.0078977
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.028552 electrons x Angstroem
Tr[quadrupol] -14420.268761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -1.529322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12273E-02 rms(broyden)= 0.12269E-02
rms(prec ) = 0.13844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2310
13.2133 9.1421 3.4394 2.0613 2.0613 2.2576 2.2576 1.8422 1.6975 1.3334
1.3334 0.9432 0.9432 0.6295 0.6295 0.8081 0.8081 0.6340 0.6340 0.5531
0.5299 0.4841 0.4841 0.0714 0.4009 0.3683 0.3525 0.3525 0.3392 0.1652
0.1686 0.1762 0.1916 0.1959 0.3108 0.2969 0.2895 0.2776 0.2714 0.2358
0.2499 0.2400 0.2451 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.12287968
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401355.88402526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36350661
PAW double counting = 62197.42960558 -60576.52716584
entropy T*S EENTRO = 0.00129767
eigenvalues EBANDS = -2561.99675370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19383431 eV
energy without entropy = -417.19513198 energy(sigma->0) = -417.19426687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5388
total energy-change (2. order) :-0.1209358E-03 (-0.3030257E-06)
number of electron 674.0000008 magnetization -0.0002145
augmentation part 200.2140807 magnetization -0.0028656
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.029035 electrons x Angstroem
Tr[quadrupol] -14420.277609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -1.555166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73896E-03 rms(broyden)= 0.73838E-03
rms(prec ) = 0.87636E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
11.2741 6.6117 2.8825 1.5238 1.5238 2.1515 1.7053 1.7053 1.6625 1.6625
0.8816 0.8816 0.8479 0.6567 0.6567 0.6621 0.6621 0.6822 0.0618 0.5734
0.5331 0.5331 0.3863 0.3863 0.3755 0.3755 0.1652 0.1686 0.1774 0.1989
0.3267 0.3025 0.3025 0.2836 0.2741 0.2701 0.2342 0.2391 0.2480 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.09703480
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401356.06084515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36342435
PAW double counting = 62197.26208386 -60576.35837952
entropy T*S EENTRO = 0.00129625
eigenvalues EBANDS = -2561.79539079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19395525 eV
energy without entropy = -417.19525150 energy(sigma->0) = -417.19438733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5466
total energy-change (2. order) :-0.8331326E-04 (-0.2405224E-06)
number of electron 674.0000008 magnetization -0.0000534
augmentation part 200.2140666 magnetization 0.0000476
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.029823 electrons x Angstroem
Tr[quadrupol] -14420.290737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -1.597412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57681E-03 rms(broyden)= 0.57607E-03
rms(prec ) = 0.73364E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1300
11.2509 6.7682 2.8831 2.2482 1.4823 1.4823 1.8250 1.8250 1.7048 1.7048
0.8908 0.8908 0.7957 0.7957 0.6534 0.6534 0.6465 0.6465 0.0520 0.5888
0.5219 0.5219 0.5397 0.4393 0.1652 0.1685 0.1767 0.1970 0.3675 0.3578
0.3578 0.3252 0.3035 0.3035 0.2836 0.2746 0.2700 0.2336 0.2394 0.2477
0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.05478709
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401356.31843810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36359159
PAW double counting = 62197.18697661 -60576.28300813
entropy T*S EENTRO = 0.00129641
eigenvalues EBANDS = -2561.49606498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19403856 eV
energy without entropy = -417.19533497 energy(sigma->0) = -417.19447070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3734
total energy-change (2. order) :-0.9710066E-04 (-0.1362126E-06)
number of electron 674.0000008 magnetization 0.0010045
augmentation part 200.2140703 magnetization 0.0011886
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.030214 electrons x Angstroem
Tr[quadrupol] -14420.296162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -1.618316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42898E-03 rms(broyden)= 0.42800E-03
rms(prec ) = 0.54881E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
11.3119 6.7676 2.8783 1.5479 1.5479 2.2958 1.9876 1.9876 1.7329 1.7329
0.9097 0.9097 0.8764 0.8764 0.6477 0.6477 0.6860 0.6443 0.6443 0.0495
0.5994 0.5361 0.5361 0.4272 0.1652 0.1686 0.1767 0.1969 0.3639 0.3639
0.3599 0.3254 0.3079 0.3079 0.2282 0.2866 0.2751 0.2751 0.2654 0.2393
0.2458 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.03388255
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401356.43879771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36366248
PAW double counting = 62197.19760508 -60576.29351553
entropy T*S EENTRO = 0.00130116
eigenvalues EBANDS = -2561.35509464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19413566 eV
energy without entropy = -417.19543682 energy(sigma->0) = -417.19456938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) :-0.6900064E-04 (-0.1048884E-06)
number of electron 674.0000008 magnetization 0.0016946
augmentation part 200.2140698 magnetization 0.0016804
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.030402 electrons x Angstroem
Tr[quadrupol] -14420.299450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -1.628398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26890E-03 rms(broyden)= 0.26732E-03
rms(prec ) = 0.31315E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
11.4520 6.7898 2.9145 2.3298 2.3298 1.4882 1.4882 1.9276 1.9276 1.6851
1.0461 0.9189 0.9189 0.8292 0.8292 0.6409 0.6409 0.6414 0.6414 0.0510
0.6097 0.5504 0.5160 0.4248 0.4248 0.3720 0.3720 0.1652 0.1685 0.1767
0.1910 0.2002 0.3493 0.3248 0.3036 0.3036 0.2858 0.2737 0.2707 0.2390
0.2475 0.2475 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.02379991
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401356.51473671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36371889
PAW double counting = 62197.21430297 -60576.31010138
entropy T*S EENTRO = 0.00129850
eigenvalues EBANDS = -2561.26930779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19420466 eV
energy without entropy = -417.19550316 energy(sigma->0) = -417.19463749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3642
total energy-change (2. order) :-0.4957047E-04 (-0.9807297E-07)
number of electron 674.0000008 magnetization -0.0001613
augmentation part 200.2140387 magnetization -0.0003388
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.030645 electrons x Angstroem
Tr[quadrupol] -14420.297711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -1.732865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15815E-03 rms(broyden)= 0.15547E-03
rms(prec ) = 0.18155E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1405
11.5772 6.8127 2.8732 2.7536 2.7536 1.4145 1.4145 1.8777 1.8777 1.6633
1.1121 0.9684 0.9684 0.8491 0.8491 0.6392 0.6392 0.6392 0.6392 0.0508
0.6090 0.6090 0.5416 0.5416 0.4235 0.1651 0.1686 0.1742 0.1785 0.1950
0.3779 0.3779 0.3695 0.3457 0.3235 0.3026 0.3026 0.2831 0.2750 0.2705
0.2392 0.2429 0.2476 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.91933278
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401356.58939132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36382534
PAW double counting = 62197.20520543 -60576.30081137
entropy T*S EENTRO = 0.00129990
eigenvalues EBANDS = -2561.09053593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19425423 eV
energy without entropy = -417.19555413 energy(sigma->0) = -417.19468753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3069
total energy-change (2. order) :-0.3287557E-04 (-0.4528676E-07)
number of electron 674.0000008 magnetization -0.0004306
augmentation part 200.2140405 magnetization -0.0002106
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.030801 electrons x Angstroem
Tr[quadrupol] -14420.294648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -1.833570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13375E-03 rms(broyden)= 0.13058E-03
rms(prec ) = 0.17685E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1362
11.2724 6.4417 2.8710 2.7448 2.2162 1.8318 1.8318 1.3639 1.2010 0.7248
0.7248 0.9497 0.9177 0.9177 0.7430 0.7430 0.7204 0.5953 0.5953 0.0790
0.4967 0.4967 0.4340 0.4056 0.1653 0.1684 0.1783 0.1754 0.3616 0.3272
0.3181 0.3111 0.3111 0.2904 0.2759 0.2708 0.2369 0.2497 0.2422 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.81862774
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401356.62825847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36383676
PAW double counting = 62197.17992934 -60576.27551862
entropy T*S EENTRO = 0.00129969
eigenvalues EBANDS = -2560.95102448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19428711 eV
energy without entropy = -417.19558680 energy(sigma->0) = -417.19472034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3333
total energy-change (2. order) :-0.2499955E-04 (-0.6193461E-07)
number of electron 674.0000008 magnetization -0.0008101
augmentation part 200.2140387 magnetization -0.0005264
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.030957 electrons x Angstroem
Tr[quadrupol] -14420.297190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -1.842834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11997E-03 rms(broyden)= 0.11642E-03
rms(prec ) = 0.14114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1422
11.2731 6.8561 3.0105 2.6760 2.4349 1.8346 1.8346 1.4343 1.2871 0.7590
0.7590 0.9606 0.9606 0.8847 0.7452 0.7452 0.7329 0.0484 0.5954 0.5954
0.5414 0.4972 0.4972 0.4054 0.1652 0.1684 0.1754 0.1784 0.3820 0.3432
0.3253 0.3112 0.3112 0.2990 0.2796 0.2780 0.2706 0.2494 0.2462 0.2417
0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.80936376
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401356.68923161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36389638
PAW double counting = 62197.16740410 -60576.26298397
entropy T*S EENTRO = 0.00129976
eigenvalues EBANDS = -2560.88088148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19431211 eV
energy without entropy = -417.19561187 energy(sigma->0) = -417.19474536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2380
total energy-change (2. order) :-0.9622694E-05 (-0.6750890E-08)
number of electron 674.0000008 magnetization -0.0008101
augmentation part 200.2140387 magnetization -0.0005264
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.030457 electrons x Angstroem
Tr[quadrupol] -14420.347820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -0.813498 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.83869997
Ewald energy TEWEN = 351470.34618763
-Hartree energ DENC = -401356.68298038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36386760
PAW double counting = 62197.16476199 -60576.26043359
entropy T*S EENTRO = 0.00130206
eigenvalues EBANDS = -2561.91636031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19432173 eV
energy without entropy = -417.19562378 energy(sigma->0) = -417.19475575
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.8825 2 -73.8811 3 -73.8854 4 -73.8763 5 -73.8791
6 -73.8614 7 -73.8795 8 -73.8765 9 -73.8694 10 -73.8763
11 -73.8804 12 -73.8802 13 -73.8670 14 -73.8769 15 -73.8767
16 -73.8623 17 -74.4036 18 -74.3942 19 -74.4043 20 -74.3912
21 -74.3985 22 -74.3938 23 -74.3925 24 -74.3793 25 -74.3992
26 -74.4031 27 -74.3915 28 -74.3844 29 -74.4126 30 -74.4081
31 -74.3759 32 -74.4088 33 -74.3983 34 -74.3756 35 -74.4267
36 -74.3965 37 -74.3869 38 -74.3952 39 -74.3926 40 -74.3941
41 -74.3904 42 -74.4004 43 -74.3943 44 -74.3890 45 -74.3852
46 -74.3960 47 -74.3964 48 -74.3859 49 -73.9526 50 -73.8555
51 -74.0867 52 -73.8666 53 -73.8610 54 -73.8878 55 -73.8688
56 -73.9004 57 -73.8617 58 -73.8684 59 -73.8842 60 -73.8896
61 -73.8989 62 -73.8658 63 -73.9064 64 -73.8976 65 -41.1421
66 -41.3892 67 -40.1036 68 -40.5011 69 -77.8476 70 -76.8905
71 -76.6678 72 -75.9888 73 -94.6100
E-fermi : -0.2214 XC(G=0): -5.1484 alpha+bet : -5.3850
Fermi energy: -0.2214221384
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.8070 1.00000
2 -22.3808 1.00000
3 -21.3882 1.00000
4 -20.7593 1.00000
5 -10.5985 1.00000
6 -9.9944 1.00000
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321 -0.3508 1.00077
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323 -0.2408 0.80178
324 -0.1955 0.11951
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326 -0.1832 0.01973
327 -0.1821 0.01353
328 -0.1798 0.00198
329 -0.1782 -0.00473
330 -0.1756 -0.01426
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332 -0.1726 -0.02260
333 -0.1713 -0.02537
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335 -0.1525 -0.03252
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351 0.0854 -0.00000
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355 0.3551 -0.00000
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370 1.8444 0.00000
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373 2.1475 0.00000
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378 2.1913 0.00000
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380 2.3658 0.00000
381 2.3687 0.00000
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384 2.3905 0.00000
385 2.4321 0.00000
386 2.5102 0.00000
387 2.5183 0.00000
388 2.5392 0.00000
389 2.8502 0.00000
390 2.8523 0.00000
391 2.8662 0.00000
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395 3.4936 0.00000
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397 3.5810 0.00000
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399 4.3337 0.00000
400 4.3568 0.00000
401 4.4595 0.00000
402 4.4777 0.00000
403 4.5759 0.00000
404 4.7457 0.00000
405 5.1604 0.00000
406 5.2505 0.00000
407 5.2767 0.00000
408 5.3224 0.00000
409 5.3417 0.00000
410 5.3638 0.00000
411 5.4300 0.00000
412 5.4441 0.00000
413 5.5385 0.00000
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415 5.7219 0.00000
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417 5.8410 0.00000
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420 5.9703 0.00000
421 5.9966 0.00000
422 6.0594 0.00000
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424 6.2913 0.00000
425 6.3280 0.00000
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427 6.3949 0.00000
428 6.4249 0.00000
429 6.4829 0.00000
430 6.6024 0.00000
431 6.6882 0.00000
432 6.7871 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.69148
E6 (eV) : -19.9224
E8 (eV) : -17.7691
% E8 : 47.14
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65223 1353.65223 1353.65223
Ewald 387113.34818386248.96050************ -302.77286 154.17313 183.74710
Hartree397269.79865396606.63811************ -161.51392 114.07714 192.87709
E(xc) -2991.37665 -2992.00809 -3011.08225 -0.56621 0.17220 -0.07632
Local ************************802222.63853 439.72130 -261.62870 -379.63418
n-local 309.95931 306.68244 243.16912 -0.40348 -0.14422 -1.60747
augment 3335.97461 3337.03535 3451.25191 1.11182 -0.98446 0.09371
Kinetic 9853.06418 9858.85181 10183.38348 26.14210 -6.52819 3.72451
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.65872 -39.58658 -26.63878 0.01044 -0.00884 -0.03647
-------------------------------------------------------------------------------------
Total -58.80348 -66.58145 4.20732 1.72920 -0.87192 -0.91204
in kB -30.46356 -34.49299 2.17963 0.89582 -0.45170 -0.47249
external pressure = -20.93 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.779E-01 0.571E+00 0.287E+04 -.774E-01 -.529E+00 -.287E+04 -.296E-02 -.405E-01 -.108E+01 0.102E-02 -.577E-03 0.896E-02
0.479E+00 0.702E+00 0.287E+04 -.472E+00 -.662E+00 -.287E+04 -.115E-01 -.389E-01 -.106E+01 -.248E-03 -.509E-03 0.940E-02
0.105E+00 0.223E+00 0.287E+04 -.106E+00 -.214E+00 -.287E+04 0.367E-03 -.776E-02 -.109E+01 -.806E-03 -.955E-03 0.884E-02
0.367E+00 0.248E-01 0.287E+04 -.382E+00 -.308E-02 -.287E+04 0.174E-01 -.203E-01 -.107E+01 -.208E-04 0.773E-03 0.930E-02
0.470E+00 0.653E-01 0.287E+04 -.430E+00 -.856E-01 -.287E+04 -.403E-01 0.220E-01 -.107E+01 0.483E-03 -.443E-03 0.805E-02
0.461E+00 0.125E+00 0.287E+04 -.455E+00 -.142E+00 -.287E+04 -.805E-02 0.172E-01 -.105E+01 -.483E-03 0.821E-03 0.840E-02
0.901E+00 0.252E+00 0.287E+04 -.865E+00 -.259E+00 -.287E+04 -.392E-01 0.728E-02 -.105E+01 -.177E-02 -.677E-03 0.882E-02
0.830E+00 0.270E+00 0.287E+04 -.839E+00 -.269E+00 -.287E+04 0.612E-02 -.339E-03 -.990E+00 -.121E-02 -.185E-03 0.933E-02
0.797E+00 -.128E+01 0.106E+04 -.800E+00 0.127E+01 -.106E+04 0.411E-02 0.118E-01 -.409E+00 -.770E-03 -.117E-02 0.322E-01
-.151E+01 0.252E+00 0.106E+04 0.154E+01 -.252E+00 -.106E+04 -.264E-01 -.800E-02 -.387E+00 0.121E-02 0.583E-03 0.323E-01
-.216E+01 -.204E+01 0.106E+04 0.215E+01 0.205E+01 -.106E+04 0.102E-01 -.123E-01 -.408E+00 -.359E-03 0.106E-02 0.325E-01
0.473E+01 0.480E+00 0.106E+04 -.473E+01 -.492E+00 -.106E+04 -.443E-02 0.370E-03 -.367E+00 -.677E-03 -.517E-03 0.325E-01
-.183E+00 0.190E+01 0.106E+04 0.155E+00 -.188E+01 -.106E+04 0.313E-01 -.206E-01 -.400E+00 -.257E-02 -.118E-02 0.321E-01
0.351E+01 0.442E+01 0.106E+04 -.350E+01 -.439E+01 -.106E+04 -.967E-03 -.253E-01 -.367E+00 -.232E-02 -.786E-03 0.324E-01
0.482E+00 -.758E+00 0.106E+04 -.468E+00 0.807E+00 -.106E+04 -.964E-02 -.460E-01 -.381E+00 -.304E-03 -.658E-04 0.326E-01
0.658E+00 0.137E+01 0.105E+04 -.546E+00 -.130E+01 -.105E+04 -.853E-01 -.567E-01 -.464E+00 0.123E-02 -.538E-03 0.325E-01
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-.104E+01 -.439E+01 0.106E+04 0.105E+01 0.437E+01 -.106E+04 -.517E-02 0.159E-01 -.431E+00 0.666E-03 0.174E-02 0.324E-01
0.447E+00 -.616E+00 0.106E+04 -.467E+00 0.604E+00 -.106E+04 0.309E-01 0.452E-02 -.378E+00 -.137E-02 0.103E-02 0.322E-01
0.232E+01 -.370E+01 0.106E+04 -.232E+01 0.366E+01 -.106E+04 0.191E-02 0.450E-01 -.418E+00 0.462E-03 -.496E-03 0.322E-01
-.313E+01 0.219E+01 0.106E+04 0.312E+01 -.217E+01 -.106E+04 0.152E-01 -.167E-01 -.447E+00 0.245E-02 0.235E-03 0.318E-01
0.824E-01 0.115E+01 0.106E+04 -.943E-01 -.113E+01 -.106E+04 0.576E-02 -.194E-01 -.416E+00 0.427E-03 -.156E-02 0.316E-01
-.109E+01 0.451E+01 0.106E+04 0.101E+01 -.448E+01 -.106E+04 0.667E-01 -.306E-01 -.420E+00 -.137E-02 -.330E-04 0.317E-01
-.477E+00 -.209E+01 0.106E+04 0.499E+00 0.210E+01 -.106E+04 -.125E-01 -.264E-02 -.407E+00 0.245E-02 -.445E-03 0.321E-01
0.588E+01 0.166E+02 -.754E+03 -.601E+01 -.165E+02 0.754E+03 0.141E+00 -.798E-01 0.189E+00 -.250E-02 0.169E-03 0.324E-01
0.143E+02 -.936E+01 -.760E+03 -.143E+02 0.932E+01 0.760E+03 -.117E-01 0.555E-01 0.296E+00 -.841E-03 -.200E-03 0.320E-01
0.165E+02 0.108E+02 -.788E+03 -.162E+02 -.106E+02 0.788E+03 -.267E+00 -.147E+00 0.815E-01 -.641E-03 -.653E-03 0.319E-01
0.618E+01 -.384E+01 -.774E+03 -.618E+01 0.382E+01 0.773E+03 -.117E-01 0.793E-02 0.428E+00 0.113E-05 -.593E-03 0.321E-01
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0.480E+01 0.103E+02 -.777E+03 -.480E+01 -.103E+02 0.776E+03 0.901E-03 0.120E-01 0.447E+00 -.228E-02 -.706E-03 0.321E-01
0.666E+01 -.676E+01 -.775E+03 -.662E+01 0.677E+01 0.774E+03 -.371E-01 0.224E-02 0.491E+00 -.741E-05 -.167E-02 0.323E-01
-.135E+02 -.814E+01 -.768E+03 0.135E+02 0.813E+01 0.768E+03 0.171E-01 0.844E-02 0.459E+00 0.102E-02 0.166E-02 0.320E-01
-.143E+02 0.122E+02 -.747E+03 0.143E+02 -.122E+02 0.747E+03 -.251E-02 0.401E-01 0.488E+00 0.730E-03 0.108E-02 0.326E-01
-.717E+01 -.132E+02 -.742E+03 0.717E+01 0.133E+02 0.741E+03 0.279E-01 -.277E-02 0.319E+00 -.181E-03 0.200E-02 0.321E-01
-.682E+01 0.523E+01 -.773E+03 0.683E+01 -.527E+01 0.772E+03 0.747E-02 0.348E-01 0.517E+00 0.240E-02 0.290E-03 0.322E-01
-.671E+01 -.119E+02 -.776E+03 0.671E+01 0.119E+02 0.775E+03 0.240E-02 0.165E-01 0.472E+00 0.129E-03 0.133E-02 0.317E-01
-.902E-01 -.686E+00 -.780E+03 0.482E-01 0.703E+00 0.779E+03 0.531E-01 -.723E-02 0.497E+00 0.166E-02 -.278E-03 0.319E-01
0.120E+01 -.175E+02 -.766E+03 -.125E+01 0.176E+02 0.766E+03 0.481E-01 0.962E-02 0.497E+00 0.143E-02 0.205E-03 0.319E-01
-.447E+01 0.436E+01 -.782E+03 0.446E+01 -.435E+01 0.782E+03 0.931E-02 -.305E-02 0.398E+00 0.239E-02 -.777E-03 0.324E-01
-.232E+02 0.388E+02 -.240E+04 0.236E+02 -.391E+02 0.240E+04 -.433E+00 0.259E+00 0.172E+01 -.654E-03 0.741E-03 0.103E-01
0.172E+02 0.773E+02 -.258E+04 -.171E+02 -.776E+02 0.257E+04 -.131E+00 0.283E+00 0.992E+00 -.194E-02 -.683E-03 0.961E-02
0.775E+02 0.497E+02 -.246E+04 -.778E+02 -.501E+02 0.246E+04 0.356E+00 0.561E+00 0.258E+01 -.131E-02 -.309E-03 0.832E-02
-.283E+02 0.637E+02 -.259E+04 0.283E+02 -.637E+02 0.259E+04 -.987E-02 0.914E-02 0.641E+00 0.305E-03 -.412E-03 0.103E-01
0.173E+02 -.915E+02 -.250E+04 -.170E+02 0.921E+02 0.250E+04 -.260E+00 -.554E+00 0.939E+00 -.101E-03 0.578E-03 0.932E-02
0.736E+01 -.249E+02 -.263E+04 -.739E+01 0.249E+02 0.262E+04 0.317E-01 -.122E-01 0.917E+00 0.928E-03 -.629E-03 0.954E-02
0.501E+02 -.443E+02 -.258E+04 -.502E+02 0.446E+02 0.258E+04 0.180E+00 -.235E+00 0.828E+00 -.472E-03 -.684E-03 0.928E-02
0.488E+01 0.954E+01 -.263E+04 -.489E+01 -.956E+01 0.263E+04 0.405E-02 0.324E-01 0.960E+00 -.105E-02 -.111E-02 0.969E-02
0.252E+02 0.317E+02 -.262E+04 -.253E+02 -.320E+02 0.262E+04 0.143E+00 0.293E+00 0.114E+01 -.397E-03 -.402E-03 0.847E-02
0.230E+02 0.122E+02 -.260E+04 -.233E+02 -.122E+02 0.260E+04 0.309E+00 0.128E-01 0.111E+01 0.553E-03 -.309E-03 0.877E-02
-.153E+02 0.177E+02 -.263E+04 0.153E+02 -.177E+02 0.263E+04 0.138E-01 -.105E-02 0.967E+00 0.204E-02 -.137E-03 0.920E-02
-.690E+02 0.156E+02 -.256E+04 0.691E+02 -.155E+02 0.256E+04 -.452E-01 -.113E-01 0.701E+00 0.145E-02 0.803E-03 0.951E-02
-.813E+01 -.806E+01 -.263E+04 0.812E+01 0.801E+01 0.263E+04 0.241E-02 0.616E-01 0.988E+00 -.805E-03 0.137E-03 0.863E-02
-.522E+02 -.727E+02 -.255E+04 0.522E+02 0.727E+02 0.255E+04 0.213E-01 0.116E+00 0.273E+00 0.482E-03 0.148E-02 0.880E-02
-.420E+01 -.436E+02 -.262E+04 0.424E+01 0.435E+02 0.262E+04 -.366E-01 0.526E-01 0.961E+00 0.935E-03 0.671E-03 0.849E-02
-.192E+02 -.248E+02 -.262E+04 0.191E+02 0.247E+02 0.262E+04 0.527E-01 0.172E-01 0.977E+00 0.103E-03 0.256E-03 0.892E-02
-.495E+02 0.883E+02 -.280E+03 0.533E+02 -.942E+02 0.279E+03 -.402E+01 0.667E+01 0.502E+00 -.372E-04 0.392E-04 -.885E-03
-.530E+02 -.765E+02 -.262E+03 0.583E+02 0.843E+02 0.258E+03 -.438E+01 -.690E+01 0.330E+01 -.252E-04 0.215E-04 -.866E-03
-.381E+02 0.123E+02 -.315E+03 0.465E+02 -.132E+02 0.317E+03 -.786E+01 0.897E+00 -.186E+01 -.168E-03 0.210E-04 -.920E-03
0.406E+02 -.875E+02 -.323E+03 -.429E+02 0.957E+02 0.324E+03 0.216E+01 -.796E+01 -.149E+01 -.829E-05 -.125E-03 -.918E-03
0.283E+01 0.275E+02 -.169E+04 -.389E+02 -.267E+02 0.170E+04 0.353E+02 -.283E+01 -.144E+02 -.238E-03 0.122E-03 -.567E-02
0.163E+03 0.435E+02 -.186E+04 -.189E+03 -.761E+02 0.185E+04 0.253E+02 0.323E+02 0.599E+01 -.384E-03 -.531E-04 -.577E-02
-.344E+03 0.373E+02 -.150E+04 0.402E+03 -.388E+02 0.149E+04 -.529E+02 0.194E+01 0.102E+02 0.652E-04 0.100E-04 -.540E-02
0.158E+03 -.243E+03 -.152E+04 -.184E+03 0.280E+03 0.152E+04 0.274E+02 -.383E+02 -.523E+01 -.126E-03 0.818E-04 -.547E-02
0.985E+02 0.193E+03 -.158E+04 -.102E+03 -.202E+03 0.159E+04 -.225E+01 0.964E+01 -.170E+01 -.612E-04 0.122E-04 -.542E-02
-----------------------------------------------------------------------------------------------
-.190E+02 0.398E+01 0.361E+01 0.441E-12 0.398E-12 -.359E-10 0.190E+02 -.398E+01 -.489E+01 -.932E-03 0.163E-03 0.129E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05253 6.38713 0.00456 -0.005430 0.004419 -0.036100
9.66717 8.78614 0.00376 -0.000877 -0.003453 -0.045354
8.28186 6.38690 0.00511 0.002420 0.006434 -0.031116
6.89558 8.78736 0.00204 -0.001425 0.001553 -0.049270
12.43854 3.98535 0.00560 0.004377 -0.001442 -0.019504
11.05246 1.58551 0.00249 0.001494 0.005157 -0.035666
9.66732 3.98567 0.00252 0.000913 -0.000708 -0.044378
2.73725 1.58591 0.00522 0.001466 0.009379 -0.020739
15.21048 8.78805 0.00374 -0.001468 0.001427 -0.039664
13.82432 6.38736 0.00511 -0.005045 0.000208 -0.026796
12.43880 8.78692 0.00297 -0.001003 0.000646 -0.042587
5.50979 6.38710 0.00565 0.001808 0.002221 -0.024009
8.28229 1.58490 0.00297 0.000255 0.001206 -0.037072
6.89615 3.98583 0.00567 -0.002645 0.001318 -0.027258
5.51005 1.58508 0.00539 -0.004896 -0.000682 -0.024457
4.12357 3.98596 0.00385 -0.004883 0.000131 -0.027587
12.43860 7.18433 2.29506 0.000522 -0.006675 -0.026695
11.05432 4.78567 2.29386 0.003431 -0.006787 -0.027006
9.66730 7.18553 2.29827 0.001613 -0.004873 -0.014116
13.82846 4.78356 2.30210 -0.001360 -0.011606 -0.009668
11.05175 9.58602 2.29470 0.000580 -0.002434 -0.027767
4.12349 2.38884 2.30144 0.006587 0.002146 0.010489
8.28282 9.58710 2.29289 0.004069 0.002567 -0.035517
12.44607 2.38891 2.30141 0.028375 0.007961 0.004827
8.28099 4.78653 2.29475 -0.000773 -0.009303 -0.030476
6.89604 7.18577 2.29549 0.004328 -0.007668 -0.022123
5.50682 4.78418 2.30046 0.009273 -0.006450 -0.037189
15.21083 7.18140 2.29581 -0.004144 -0.002945 -0.044752
9.66871 2.38431 2.29446 0.003017 0.005502 -0.014520
13.82536 9.58702 2.29479 -0.005697 -0.001442 -0.025687
6.89099 2.38728 2.29655 -0.007795 -0.000915 -0.031616
16.59727 9.58674 2.29369 0.011239 0.006382 -0.034682
5.50327 3.18251 4.55775 0.002923 0.000240 0.047946
4.12616 5.57930 4.55677 0.001597 0.015501 0.027039
2.75376 3.18695 4.57572 0.015091 0.007039 0.108476
12.43813 5.57958 4.54661 -0.011266 -0.005008 0.045012
6.90009 0.78165 4.54361 -0.003838 0.000502 0.053461
11.05585 7.98094 4.54545 0.003258 0.004619 0.041119
4.12435 0.77681 4.54587 -0.003719 -0.005635 0.057718
13.82830 7.98280 4.54081 -0.001056 0.018151 0.028357
9.66761 5.57719 4.54876 -0.003088 -0.002630 0.055244
8.28544 3.17592 4.53874 -0.001498 -0.010037 0.028252
6.89864 5.58262 4.54697 0.026083 0.010895 0.001662
11.05614 3.17791 4.54312 0.015256 -0.003907 0.042006
8.28069 7.98097 4.54619 -0.004465 0.003815 0.041586
1.35125 0.78149 4.54187 0.012651 0.009866 0.050891
5.50798 7.98400 4.54081 0.002224 0.032823 -0.000586
9.66889 0.78053 4.54959 0.005723 0.004142 0.037421
6.91872 3.96803 6.80861 -0.045033 -0.007513 -0.166930
5.51709 1.55483 6.83823 -0.018011 0.013312 0.027608
4.12308 3.97777 6.88904 -0.012495 0.091942 0.097250
8.28708 1.56981 6.85516 0.006342 -0.014635 0.011744
5.52541 6.39770 6.82815 0.001376 0.046256 -0.083365
15.21148 8.77804 6.84465 0.004988 0.005935 0.022570
13.81199 6.38877 6.83152 0.008168 0.018592 -0.013687
12.44124 8.77315 6.84320 -0.000477 0.011538 0.011292
2.73300 1.55577 6.84069 0.014696 0.019157 0.043080
12.42372 3.97391 6.84224 0.008878 0.006935 0.033922
11.05391 1.57187 6.84579 -0.000939 0.003886 0.011982
9.67453 3.97255 6.85059 0.018353 0.012287 0.002274
9.66916 8.76785 6.84421 -0.006753 0.002940 0.010482
8.28957 6.37435 6.86231 0.036314 0.040177 -0.019500
6.89902 8.77347 6.84248 0.006600 0.007112 0.014749
11.05117 6.37402 6.84659 -0.014636 0.002182 0.011432
7.57994 3.51436 9.47848 -0.169406 0.777177 -0.515423
7.54513 5.08725 9.19258 0.936136 0.915428 -0.616150
5.35476 4.38524 9.38747 0.559262 -0.059760 -0.059830
4.17907 5.39763 9.33582 -0.164661 0.179918 -0.088805
7.04583 4.35156 9.55253 -0.777475 -2.075082 -0.156137
4.40571 4.46666 9.16463 -0.852389 -0.387327 0.069611
8.65367 4.28066 11.52231 4.833668 0.480919 -0.330750
6.50258 5.51247 11.93162 1.139825 -0.857833 0.108498
7.29764 4.27510 11.78775 -5.606536 0.694805 1.806532
-----------------------------------------------------------------------------------
total drift: 0.000333 0.000390 0.009801
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8858008931 eV
energy without entropy= -454.8871029497 energy(sigma->0) = -454.88623491
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.215 7.202 7.792
2 0.375 0.215 7.202 7.792
3 0.375 0.215 7.202 7.792
4 0.375 0.214 7.203 7.793
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.204 7.794
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.203 7.792
9 0.375 0.214 7.204 7.793
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.203 7.792
12 0.375 0.214 7.203 7.792
13 0.375 0.214 7.204 7.793
14 0.375 0.214 7.202 7.792
15 0.375 0.214 7.203 7.792
16 0.376 0.214 7.203 7.792
17 0.366 0.275 7.197 7.838
18 0.366 0.274 7.198 7.838
19 0.366 0.274 7.197 7.838
20 0.366 0.274 7.198 7.838
21 0.366 0.274 7.198 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.199 7.839
24 0.365 0.273 7.200 7.839
25 0.366 0.274 7.198 7.838
26 0.366 0.275 7.198 7.838
27 0.366 0.274 7.198 7.838
28 0.366 0.274 7.200 7.840
29 0.366 0.275 7.196 7.837
30 0.366 0.274 7.196 7.837
31 0.365 0.274 7.201 7.840
32 0.366 0.275 7.196 7.837
33 0.366 0.275 7.196 7.837
34 0.366 0.274 7.200 7.839
35 0.366 0.275 7.190 7.832
36 0.366 0.274 7.198 7.838
37 0.366 0.273 7.199 7.838
38 0.366 0.273 7.198 7.837
39 0.366 0.274 7.198 7.838
40 0.366 0.274 7.199 7.839
41 0.365 0.273 7.199 7.836
42 0.367 0.275 7.198 7.839
43 0.366 0.275 7.199 7.840
44 0.366 0.274 7.199 7.838
45 0.365 0.273 7.200 7.838
46 0.366 0.274 7.198 7.838
47 0.366 0.275 7.199 7.840
48 0.366 0.274 7.199 7.839
49 0.373 0.223 7.217 7.812
50 0.375 0.213 7.209 7.797
51 0.352 0.227 7.180 7.759
52 0.376 0.216 7.205 7.797
53 0.375 0.215 7.218 7.808
54 0.376 0.216 7.202 7.793
55 0.377 0.215 7.211 7.803
56 0.376 0.216 7.200 7.793
57 0.374 0.213 7.206 7.793
58 0.375 0.213 7.206 7.794
59 0.376 0.215 7.201 7.792
60 0.377 0.218 7.204 7.798
61 0.376 0.216 7.200 7.792
62 0.378 0.218 7.207 7.803
63 0.376 0.217 7.199 7.793
64 0.377 0.216 7.200 7.793
65 1.133 0.597 0.339 2.068
66 1.176 0.667 0.371 2.214
67 1.171 0.726 0.359 2.255
68 1.175 0.630 0.354 2.159
69 0.147 0.646 0.000 0.793
70 0.147 0.642 0.000 0.789
71 0.154 0.636 0.000 0.790
72 0.155 0.621 0.000 0.776
73 0.520 0.702 0.126 1.348
--------------------------------------------------
tot 29.48 21.53 462.40 513.41
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 -0.000 -0.000
2 -0.000 -0.000 -0.000 -0.000
3 0.000 -0.000 -0.000 -0.000
4 -0.000 -0.000 -0.000 -0.000
5 -0.000 -0.000 -0.000 -0.000
6 -0.000 -0.000 -0.000 -0.000
7 -0.000 -0.000 -0.000 -0.000
8 -0.000 -0.000 -0.000 -0.000
9 -0.000 -0.000 -0.000 -0.000
10 -0.000 -0.000 -0.000 -0.000
11 -0.000 -0.000 -0.000 -0.000
12 -0.000 -0.000 -0.000 -0.000
13 -0.000 -0.000 -0.000 -0.000
14 -0.000 -0.000 -0.000 -0.000
15 -0.000 -0.000 -0.000 -0.000
16 -0.000 -0.000 -0.000 -0.000
17 0.000 -0.000 -0.000 -0.000
18 0.000 -0.000 -0.000 -0.000
19 0.000 -0.000 -0.000 -0.000
20 -0.000 -0.000 -0.000 -0.000
21 0.000 -0.000 -0.000 -0.000
22 -0.000 -0.000 -0.000 -0.000
23 0.000 -0.000 -0.000 -0.000
24 -0.000 -0.000 -0.000 -0.000
25 0.000 -0.000 -0.000 -0.000
26 0.000 -0.000 -0.000 -0.000
27 0.000 -0.000 -0.000 -0.000
28 0.000 -0.000 -0.000 -0.000
29 -0.000 -0.000 -0.000 -0.000
30 0.000 -0.000 -0.000 -0.000
31 0.000 -0.000 -0.000 -0.000
32 0.000 -0.000 -0.000 -0.000
33 0.000 -0.000 -0.000 -0.000
34 0.000 -0.000 -0.000 -0.000
35 0.000 -0.000 -0.000 -0.000
36 0.000 -0.000 -0.000 -0.000
37 0.000 -0.000 -0.000 -0.000
38 0.000 -0.000 -0.000 -0.000
39 0.000 -0.000 -0.000 -0.000
40 0.000 -0.000 -0.000 -0.000
41 0.000 -0.000 -0.000 -0.000
42 0.000 -0.000 -0.000 -0.000
43 0.000 -0.000 -0.000 -0.000
44 0.000 -0.000 -0.000 -0.000
45 0.000 -0.000 -0.000 -0.000
46 0.000 -0.000 -0.000 -0.000
47 0.000 -0.000 -0.000 -0.000
48 0.000 -0.000 -0.000 -0.000
49 0.000 -0.000 -0.000 -0.000
50 0.000 -0.000 -0.000 -0.000
51 0.000 -0.000 -0.000 -0.000
52 0.000 -0.000 -0.000 -0.000
53 0.000 -0.000 -0.000 -0.000
54 0.000 -0.000 -0.000 -0.000
55 0.000 -0.000 -0.000 -0.000
56 0.000 -0.000 -0.000 -0.000
57 0.000 -0.000 -0.000 -0.000
58 0.000 -0.000 -0.000 -0.000
59 0.000 -0.000 -0.000 -0.000
60 0.000 -0.000 -0.000 -0.000
61 0.000 -0.000 -0.000 -0.000
62 0.000 -0.000 -0.000 -0.000
63 0.000 -0.000 -0.000 -0.000
64 0.000 -0.000 -0.000 -0.000
65 0.000 -0.000 -0.000 0.000
66 0.000 -0.000 -0.000 0.000
67 0.000 0.000 -0.000 0.000
68 0.000 -0.000 -0.000 0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 0.000 -0.000 0.000 0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot 0.00 -0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6637.281
User time (sec): 5106.427
System time (sec): 1530.854
Elapsed time (sec): 6641.811
Maximum memory used (kb): 217372.
Average memory used (kb): N/A
Minor page faults: 197677
Major page faults: 0
Voluntary context switches: 3566